Jmol SMILES and Jmol SMARTS: specifications and applications
Background SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2...
Uloženo v:
| Vydáno v: | Journal of cheminformatics Ročník 8; číslo 1; s. 50 - 20 |
|---|---|
| Hlavní autor: | |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Cham
Springer International Publishing
26.09.2016
Springer Nature B.V |
| Témata: | |
| ISSN: | 1758-2946, 1758-2946 |
| On-line přístup: | Získat plný text |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
|
| Abstract | Background
SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications.
Results
The specifications of “Jmol SMILES” and “Jmol SMARTS” are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of “processing directives” that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional “primitives” and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself.
Conclusions
Jmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources. |
|---|---|
| AbstractList | SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications.BACKGROUNDSMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications.The specifications of "Jmol SMILES" and "Jmol SMARTS" are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of "processing directives" that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional "primitives" and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself.RESULTSThe specifications of "Jmol SMILES" and "Jmol SMARTS" are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of "processing directives" that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional "primitives" and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself.Jmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources.CONCLUSIONSJmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources. SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications. The specifications of "Jmol SMILES" and "Jmol SMARTS" are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of "processing directives" that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional "primitives" and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself. Jmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources. Background SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications. Results The specifications of "Jmol SMILES" and "Jmol SMARTS" are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of "processing directives" that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional "primitives" and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself. Conclusions Jmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources. SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications. The specifications of "Jmol SMILES" and "Jmol SMARTS" are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of "processing directives" that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional "primitives" and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself. Jmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources. Background SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and implemented in both Java and JavaScript. Over the past 10 years, from 2007 to 2016, work on Jmol has included the development of dialects of SMILES and SMARTS that incorporate novel aspects that allow new and powerful applications. Results The specifications of “Jmol SMILES” and “Jmol SMARTS” are described. The dialects most closely resemble OpenSMILES and OpenSMARTS. Jmol SMILES is a superset of OpenSMILES, allowing a freer format, including whitespace and comments, the addition of “processing directives” that modify the meaning of certain aspects of SMILES processing such as aromaticity and stereochemistry, a more extensive treatment of stereochemistry, and several minor additions. Jmol SMARTS similarly adds these same modifications to OpenSMARTS, but also adds a number of additional “primitives” and elements of syntax tuned to matching 3D molecular structures and selecting their atoms. The result is an expansion of the capabilities of SMILES and SMARTS primarily for use in 3D molecular analysis, allowing a broader range of matching involving any combination of 3D molecular structures, SMILES strings, and SMARTS patterns. While developed specifically for Jmol, these dialects of SMILES and SMARTS are independent of the Jmol application itself. Conclusions Jmol SMILES and Jmol SMARTS add value to standard SMILES and SMARTS. Together they have proven exceptionally capable in extracting valuable information from 3D structural models, as demonstrated in Jmol. Capabilities in Jmol enabled by Jmol SMILES and Jmol SMARTS include efficient MMFF94 atom typing, conformational identification, SMILES comparisons without canonicalization, identification of stereochemical relationships, quantitative comparison of 3D structures from different sources (including differences in Kekulization), conformational flexible fitting, and atom mapping used to synchronize interactive displays of 2D structures, 3D structures, and spectral correlations, where data are being drawn from multiple sources. |
| ArticleNumber | 50 |
| Author | Hanson, Robert M. |
| Author_xml | – sequence: 1 givenname: Robert M. surname: Hanson fullname: Hanson, Robert M. email: hansonr@stolaf.edu organization: Department of Chemistry, St. Olaf College |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/28316648$$D View this record in MEDLINE/PubMed |
| BookMark | eNqNkV1LHDEUhkOxVN32B_RGFrzpzWjOJJMPkcIifmzZUuja65BkMhqZTcbJbKH_3qy7ylZQvDjk4zzvOSd599FOiMEh9BXwEYBgxwkIKaHAwFaBC_oB7QGvRFFKyna29rtoP6U7jFnFMf-EdktBgDEq9tDpj0Vsx_Of09n5fKxDPd6cJ7-v5yfj1DnrG2_14GNIj3ndde3TxWf0sdFtcl826wj9uTi_PrsqZr8up2eTWWErTIaiAklJYzjBNVCQvLZgDQVqGJHaSWgkZhoTi43khtTG0VpYSg1pKK4lGDJC39d1u6VZuNq6MPS6VV3vF7r_p6L26v9M8LfqJv5VuT0XjOQC3zYF-ni_dGlQC5-sa1sdXFwmBYJLkKSS-B1omVlSljyjhy_Qu7jsQ_6JFVVJIbAsM3WwPfzz1E8eZADWgO1jSr1rnhHAauWzWvussserwIpmDX-hsX54NCW_37dvKsu1MuUu4cb1W0O_KnoARPK5Mw |
| CitedBy_id | crossref_primary_10_1186_s13321_024_00806_3 crossref_primary_10_1016_j_ejpb_2018_04_025 crossref_primary_10_1016_j_molstruc_2021_131981 crossref_primary_10_1107_S2052520620008719 crossref_primary_10_3390_ijms23042141 crossref_primary_10_1016_j_apsusc_2024_161368 crossref_primary_10_3389_fbioe_2019_00065 crossref_primary_10_3390_foods13132147 crossref_primary_10_3389_fbioe_2019_00485 crossref_primary_10_1093_bib_bbz141 crossref_primary_10_1002_adfm_202409143 crossref_primary_10_1002_wcms_1603 crossref_primary_10_1093_bib_bby113 crossref_primary_10_1016_j_ijpharm_2024_125075 crossref_primary_10_1002_aic_18359 crossref_primary_10_3390_app13179516 crossref_primary_10_1002_cphc_201800274 crossref_primary_10_1002_cphc_201900045 crossref_primary_10_1016_j_tetlet_2024_155210 crossref_primary_10_1016_j_comtox_2024_100311 crossref_primary_10_1016_j_molstruc_2025_143187 crossref_primary_10_1186_s13321_022_00642_3 crossref_primary_10_3389_fchem_2022_916614 crossref_primary_10_1016_j_ccr_2023_215112 crossref_primary_10_3390_metabo14050290 crossref_primary_10_1002_agt2_70089 crossref_primary_10_1109_ACCESS_2025_3552256 crossref_primary_10_1016_j_cdc_2021_100706 crossref_primary_10_3390_ijms20194855 crossref_primary_10_1016_j_bioorg_2021_104967 |
| Cites_doi | 10.1002/jcc.20084 10.1021/ci00019a017 10.1021/ci00057a005 10.1107/S0021889810030256 10.1186/1758-2946-5-24 10.1021/ci00028a012 10.1021/ci7004687 10.1021/ci600305h 10.1021/ci500667v 10.1016/0263-7855(96)00018-5 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P 10.1186/1758-2946-3-1 10.1002/9783527618279.ch5 10.1364/JOSAA.4.000629 |
| ContentType | Journal Article |
| Copyright | The Author(s) 2016 |
| Copyright_xml | – notice: The Author(s) 2016 |
| DBID | C6C AAYXX CITATION NPM 3V. 7QO 7X7 7XB 8AO 8FD 8FE 8FG 8FH 8FI 8FJ 8FK ABJCF ABUWG AEUYN AFKRA ARAPS AZQEC BBNVY BENPR BGLVJ BHPHI CCPQU D1I DWQXO FR3 FYUFA GHDGH GNUQQ HCIFZ K9. KB. LK8 M0S M7P P5Z P62 P64 PDBOC PHGZM PHGZT PIMPY PJZUB PKEHL PPXIY PQEST PQGLB PQQKQ PQUKI 7X8 5PM |
| DOI | 10.1186/s13321-016-0160-4 |
| DatabaseName | Springer Nature OA Free Journals CrossRef PubMed ProQuest Central (Corporate) Biotechnology Research Abstracts Health & Medical Collection ProQuest Central (purchase pre-March 2016) ProQuest Pharma Collection Technology Research Database ProQuest SciTech Collection ProQuest Technology Collection ProQuest Natural Science Journals ProQuest Hospital Collection Hospital Premium Collection (Alumni Edition) ProQuest Central (Alumni) (purchase pre-March 2016) Materials Science & Engineering Collection ProQuest Central (Alumni) ProQuest One Sustainability ProQuest Central Advanced Technologies & Computer Science Collection ProQuest Central Essentials Biological Science Collection ProQuest Central ProQuest Technology Collection Natural Science Collection ProQuest One ProQuest Materials Science Collection ProQuest Central Engineering Research Database Health Research Premium Collection Health Research Premium Collection (Alumni) ProQuest Central Student SciTech Premium Collection ProQuest Health & Medical Complete (Alumni) Materials Science Database Biological Sciences ProQuest Health & Medical Collection Biological Science Database Advanced Technologies & Aerospace Database ProQuest Advanced Technologies & Aerospace Collection Biotechnology and BioEngineering Abstracts Materials Science Collection Proquest Central Premium ProQuest One Academic (New) ProQuest Publicly Available Content Database ProQuest Health & Medical Research Collection ProQuest One Academic Middle East (New) ProQuest One Health & Nursing ProQuest One Academic Eastern Edition (DO NOT USE) ProQuest One Applied & Life Sciences ProQuest One Academic (retired) ProQuest One Academic UKI Edition MEDLINE - Academic PubMed Central (Full Participant titles) |
| DatabaseTitle | CrossRef PubMed Publicly Available Content Database ProQuest Central Student Technology Collection Technology Research Database ProQuest One Academic Middle East (New) ProQuest Advanced Technologies & Aerospace Collection ProQuest Central Essentials Materials Science Collection ProQuest Health & Medical Complete (Alumni) ProQuest Central (Alumni Edition) SciTech Premium Collection ProQuest One Community College ProQuest One Health & Nursing ProQuest Natural Science Collection ProQuest Pharma Collection ProQuest Central ProQuest One Applied & Life Sciences ProQuest One Sustainability ProQuest Health & Medical Research Collection Health Research Premium Collection Biotechnology Research Abstracts Health and Medicine Complete (Alumni Edition) Natural Science Collection ProQuest Central Korea Biological Science Collection Materials Science Database ProQuest Central (New) ProQuest Materials Science Collection Advanced Technologies & Aerospace Collection ProQuest Biological Science Collection ProQuest One Academic Eastern Edition ProQuest Hospital Collection ProQuest Technology Collection Health Research Premium Collection (Alumni) Biological Science Database ProQuest SciTech Collection ProQuest Hospital Collection (Alumni) Biotechnology and BioEngineering Abstracts Advanced Technologies & Aerospace Database ProQuest Health & Medical Complete ProQuest One Academic UKI Edition Materials Science & Engineering Collection Engineering Research Database ProQuest One Academic ProQuest One Academic (New) ProQuest Central (Alumni) MEDLINE - Academic |
| DatabaseTitleList | MEDLINE - Academic Engineering Research Database Publicly Available Content Database PubMed |
| Database_xml | – sequence: 1 dbid: NPM name: PubMed url: http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database – sequence: 2 dbid: PIMPY name: Publicly Available Content Database (ProQuest) url: http://search.proquest.com/publiccontent sourceTypes: Aggregation Database |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1758-2946 |
| EndPage | 20 |
| ExternalDocumentID | PMC5037863 4204304561 28316648 10_1186_s13321_016_0160_4 |
| Genre | Journal Article |
| GroupedDBID | -5F -5G -A0 -BR 0R~ 29K 2WC 3V. 4.4 40G 53G 5VS 7X7 8AO 8FE 8FG 8FH 8FI 8FJ AAFWJ AAJSJ AAKKN AAKPC ABDBF ABEEZ ABJCF ABUWG ACACY ACGFS ACIHN ACIWK ACPRK ACUHS ACULB ADBBV ADINQ ADRAZ ADUKV AEAQA AENEX AEUYN AFGXO AFKRA AFRAH AHBYD AHMBA AHSBF AHYZX ALIPV ALMA_UNASSIGNED_HOLDINGS AMKLP AMTXH AOIJS ARAPS BAPOH BAWUL BBNVY BCNDV BENPR BFQNJ BGLVJ BHPHI BMC BPHCQ BVXVI C24 C6C CCPQU D-I D1I DIK E3Z EBLON EBS EJD ESX F5P FRP FYUFA GROUPED_DOAJ GX1 H13 HCIFZ HH5 HMCUK HYE IAO IGS IHR ISR ITC KB. KQ8 LK8 M48 M7P MK0 M~E O5R O5S OK1 P62 PDBOC PGMZT PIMPY PQQKQ PROAC RBZ RNS RPM RSV RVI SOJ SPH TR2 TUS U2A UKHRP AASML AAYXX AFFHD AFPKN CITATION PHGZM PHGZT PQGLB 2VQ IPNFZ NPM RIG ROL 7QO 7XB 8FD 8FK AZQEC DWQXO FR3 GNUQQ K9. P64 PJZUB PKEHL PPXIY PQEST PQUKI 7X8 PUEGO 5PM |
| ID | FETCH-LOGICAL-c503t-51943fb730d14197dc1cb414b639ae91f906a03c0b97b3dbe4d8c44b3f40d91b3 |
| IEDL.DBID | C24 |
| ISICitedReferencesCount | 42 |
| ISICitedReferencesURI | http://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=Summon&SrcAuth=ProQuest&DestLinkType=CitingArticles&DestApp=WOS_CPL&KeyUT=000384615700001&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D |
| ISSN | 1758-2946 |
| IngestDate | Tue Nov 04 02:01:02 EST 2025 Thu Oct 02 07:17:09 EDT 2025 Tue Oct 07 09:31:05 EDT 2025 Sat Oct 18 23:52:33 EDT 2025 Thu Jan 02 22:20:58 EST 2025 Sat Nov 29 05:55:20 EST 2025 Tue Nov 18 22:49:35 EST 2025 Fri Feb 21 02:26:51 EST 2025 |
| IsDoiOpenAccess | true |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 1 |
| Keywords | Cyclobutadiene Select Search Connection Number Atom Type Caffeine |
| Language | English |
| License | Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated. |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c503t-51943fb730d14197dc1cb414b639ae91f906a03c0b97b3dbe4d8c44b3f40d91b3 |
| Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 content type line 23 |
| OpenAccessLink | https://link.springer.com/10.1186/s13321-016-0160-4 |
| PMID | 28316648 |
| PQID | 1825988092 |
| PQPubID | 54992 |
| PageCount | 20 |
| ParticipantIDs | pubmedcentral_primary_oai_pubmedcentral_nih_gov_5037863 proquest_miscellaneous_1879193590 proquest_miscellaneous_1827913227 proquest_journals_1825988092 pubmed_primary_28316648 crossref_primary_10_1186_s13321_016_0160_4 crossref_citationtrail_10_1186_s13321_016_0160_4 springer_journals_10_1186_s13321_016_0160_4 |
| PublicationCentury | 2000 |
| PublicationDate | 2016-09-26 |
| PublicationDateYYYYMMDD | 2016-09-26 |
| PublicationDate_xml | – month: 09 year: 2016 text: 2016-09-26 day: 26 |
| PublicationDecade | 2010 |
| PublicationPlace | Cham |
| PublicationPlace_xml | – name: Cham – name: England – name: London |
| PublicationTitle | Journal of cheminformatics |
| PublicationTitleAbbrev | J Cheminform |
| PublicationTitleAlternate | J Cheminform |
| PublicationYear | 2016 |
| Publisher | Springer International Publishing Springer Nature B.V |
| Publisher_xml | – name: Springer International Publishing – name: Springer Nature B.V |
| References | Humphrey, Dalke, Schulten (CR15) 1996; 14 Pettersen, Goddard, Huang, Couch, Greenblatt, Meng, Ferrin (CR16) 2004; 25 CR19 CR18 CR17 CR14 Siani, Weininger, James, Blaney (CR7) 1995; 35 Yang, Tarkhov, Marusczyk, Bienfait, Gasteiger, Kleinoeder, Magdziarz, Sacher, Schwab, Schwoebel, Terfloth, Arvidson, Richard, Worth, Rathman (CR12) 2015; 55 Halgren (CR20) 1996; 17 Ash, Cline, Homer, Hurst, Smith (CR9) 1997; 37 Proschak, Wegner, Schüller, Schneider, Fechner (CR11) 2007; 47 Hanson (CR13) 2010; 43 Weininger (CR1) 1988; 28 Bienfait, Ertl (CR22) 2013; 5 CR4 CR3 CR5 CR26 Drefahl (CR8) 2011; 3 CR25 CR24 CR23 Homer, Swanson, Jilek, Hurst, Clark (CR10) 2008; 48 CR21 Weininger, Gasteiger (CR2) 2003 Siani, Weininger, Blaney (CR6) 1994; 34 C Yang (160_CR12) 2015; 55 160_CR17 160_CR19 160_CR18 S Ash (160_CR9) 1997; 37 RW Homer (160_CR10) 2008; 48 160_CR14 RM Hanson (160_CR13) 2010; 43 160_CR5 MA Siani (160_CR6) 1994; 34 160_CR4 D Weininger (160_CR2) 2003 160_CR3 A Drefahl (160_CR8) 2011; 3 W Humphrey (160_CR15) 1996; 14 MA Siani (160_CR7) 1995; 35 E Pettersen (160_CR16) 2004; 25 160_CR24 160_CR23 160_CR26 160_CR25 TA Halgren (160_CR20) 1996; 17 160_CR21 B Bienfait (160_CR22) 2013; 5 D Weininger (160_CR1) 1988; 28 E Proschak (160_CR11) 2007; 47 15264254 - J Comput Chem. 2004 Oct;25(13):1605-12 18998666 - J Chem Inf Model. 2008 Dec;48(12):2294-307 25647539 - J Chem Inf Model. 2015 Mar 23;55(3):510-28 8522618 - J Chem Inf Comput Sci. 1995 Nov-Dec;35(6):1026-33 21214931 - J Cheminform. 2011 Jan 07;3(1):1 17381167 - J Chem Inf Model. 2007 Mar-Apr;47(2):295-301 23694746 - J Cheminform. 2013 May 21;5:24 8051217 - J Chem Inf Comput Sci. 1994 May-Jun;34(3):588-93 8744570 - J Mol Graph. 1996 Feb;14(1):33-8, 27-8 |
| References_xml | – volume: 25 start-page: 1605 year: 2004 end-page: 1612 ident: CR16 article-title: UCSF Chimera—a visualization system for exploratory research and analysis publication-title: J Comput Chem doi: 10.1002/jcc.20084 – ident: CR18 – volume: 34 start-page: 588 year: 1994 end-page: 593 ident: CR6 article-title: CHUCKLES: a method for representing and searching peptide and peptoid sequences on both monomer and atomic levels publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00019a017 – ident: CR4 – ident: CR14 – volume: 28 start-page: 31 year: 1988 end-page: 36 ident: CR1 article-title: SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00057a005 – ident: CR25 – ident: CR23 – volume: 43 start-page: 1250 year: 2010 end-page: 1260 ident: CR13 article-title: Jmol—a paradigm shift in crystallographic visualization publication-title: J Appl Crystallogr doi: 10.1107/S0021889810030256 – ident: CR21 – volume: 5 start-page: 24 year: 2013 ident: CR22 article-title: a free molecule editor in JavaScript publication-title: J Cheminform doi: 10.1186/1758-2946-5-24 – ident: CR19 – volume: 35 start-page: 1026 year: 1995 end-page: 1033 ident: CR7 article-title: CHORTLES: a method for representing oligomeric and template-based mixtures publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00028a012 – volume: 48 start-page: 2294 year: 2008 end-page: 2307 ident: CR10 article-title: SYBYL Line Notation (SLN): a single notation to represent chemical structures, queries, reactions, and virtual libraries publication-title: J Chem Inf Model doi: 10.1021/ci7004687 – ident: CR3 – start-page: 80 year: 2003 end-page: 102 ident: CR2 article-title: SMILES: a language for molecules and reactions publication-title: Handbook of chemoinformatics – ident: CR17 – volume: 47 start-page: 295 year: 2007 end-page: 301 ident: CR11 article-title: Molecular Query Language (MQL)—a context-free grammar for substructure matching publication-title: J Chem Inf Model doi: 10.1021/ci600305h – volume: 55 start-page: 510 year: 2015 end-page: 528 ident: CR12 article-title: New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modeling publication-title: J Chem Inf Model doi: 10.1021/ci500667v – ident: CR5 – volume: 37 start-page: 71 year: 1997 end-page: 79 ident: CR9 article-title: SYBYL Line Notation (SLN): a versatile language for chemical structure representation publication-title: J Chem Inf Model – volume: 14 start-page: 33 year: 1996 end-page: 38 ident: CR15 article-title: VMD—visual molecular dynamics publication-title: J Mol Graph doi: 10.1016/0263-7855(96)00018-5 – volume: 17 start-page: 490 year: 1996 end-page: 519 ident: CR20 article-title: Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 publication-title: J Comput Chem doi: 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P – ident: CR26 – ident: CR24 – volume: 3 start-page: 1 year: 2011 ident: CR8 article-title: CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures publication-title: J Cheminform doi: 10.1186/1758-2946-3-1 – volume: 35 start-page: 1026 year: 1995 ident: 160_CR7 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00028a012 – volume: 47 start-page: 295 year: 2007 ident: 160_CR11 publication-title: J Chem Inf Model doi: 10.1021/ci600305h – start-page: 80 volume-title: Handbook of chemoinformatics year: 2003 ident: 160_CR2 doi: 10.1002/9783527618279.ch5 – ident: 160_CR17 – ident: 160_CR19 – volume: 48 start-page: 2294 year: 2008 ident: 160_CR10 publication-title: J Chem Inf Model doi: 10.1021/ci7004687 – ident: 160_CR21 – ident: 160_CR23 – volume: 5 start-page: 24 year: 2013 ident: 160_CR22 publication-title: J Cheminform doi: 10.1186/1758-2946-5-24 – volume: 55 start-page: 510 year: 2015 ident: 160_CR12 publication-title: J Chem Inf Model doi: 10.1021/ci500667v – volume: 43 start-page: 1250 year: 2010 ident: 160_CR13 publication-title: J Appl Crystallogr doi: 10.1107/S0021889810030256 – volume: 25 start-page: 1605 year: 2004 ident: 160_CR16 publication-title: J Comput Chem doi: 10.1002/jcc.20084 – ident: 160_CR25 – ident: 160_CR3 – ident: 160_CR5 – volume: 28 start-page: 31 year: 1988 ident: 160_CR1 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00057a005 – ident: 160_CR14 – ident: 160_CR18 – volume: 14 start-page: 33 year: 1996 ident: 160_CR15 publication-title: J Mol Graph doi: 10.1016/0263-7855(96)00018-5 – ident: 160_CR4 – volume: 37 start-page: 71 year: 1997 ident: 160_CR9 publication-title: J Chem Inf Model – volume: 3 start-page: 1 year: 2011 ident: 160_CR8 publication-title: J Cheminform doi: 10.1186/1758-2946-3-1 – ident: 160_CR24 doi: 10.1364/JOSAA.4.000629 – ident: 160_CR26 – volume: 34 start-page: 588 year: 1994 ident: 160_CR6 publication-title: J Chem Inf Comput Sci doi: 10.1021/ci00019a017 – volume: 17 start-page: 490 year: 1996 ident: 160_CR20 publication-title: J Comput Chem doi: 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P – reference: 23694746 - J Cheminform. 2013 May 21;5:24 – reference: 8522618 - J Chem Inf Comput Sci. 1995 Nov-Dec;35(6):1026-33 – reference: 15264254 - J Comput Chem. 2004 Oct;25(13):1605-12 – reference: 18998666 - J Chem Inf Model. 2008 Dec;48(12):2294-307 – reference: 21214931 - J Cheminform. 2011 Jan 07;3(1):1 – reference: 25647539 - J Chem Inf Model. 2015 Mar 23;55(3):510-28 – reference: 8744570 - J Mol Graph. 1996 Feb;14(1):33-8, 27-8 – reference: 17381167 - J Chem Inf Model. 2007 Mar-Apr;47(2):295-301 – reference: 8051217 - J Chem Inf Comput Sci. 1994 May-Jun;34(3):588-93 |
| SSID | ssj0065707 |
| Score | 2.270597 |
| Snippet | Background
SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source... SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular... Background SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source... |
| SourceID | pubmedcentral proquest pubmed crossref springer |
| SourceType | Open Access Repository Aggregation Database Index Database Enrichment Source Publisher |
| StartPage | 50 |
| SubjectTerms | Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computer Applications in Chemistry Documentation and Information in Chemistry Jean-Claude Bradley Memorial Series Software Specifications Structural models Theoretical and Computational Chemistry |
| SummonAdditionalLinks | – databaseName: Biological Science Database dbid: M7P link: http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1RSxwxEB7aq1BfamurbrVlBZ8qwSSb22yKICJKW1oRroJvyybZQ0H31Lvz93cmm716Su-ljyGzkJ1Mkm8yX2YAdkRliW0hmax9xRCBW1YVQ8lydIhkVjmPjVBsQp-eFhcX5ixeuI0jrbLbE8NG7UeO7sj3EAf3DRqbkQe3d4yqRlF0NZbQeAmvKEuCDNS9s24nJlaHjpFMUeR7Y_THJDnP5EPnnKn5s-gZwHzOk3wSLA1n0MnK_47-LbyJ6DM9bM3lHbyom1V4fdQVfXsP-z9uRtfp4Nf3n8eDtGp8GtsIewdfU3qWSdSi9pYv9D8OgH-A85Pj30ffWCywwFyfZxOG6E1lQ4uL3AsljPZOOKuEsghbqtqIoeF5xTPHrdE287ZWvnBK2WyouDfCZmvQa0ZNvQGp1NYrYRVXHkGi9lYWFsFo38sCIY1yCfBO1aWL2cepCMZ1GbyQIi_b2SmJcUazU6oEvsw-uW1TbywS3uoUX8ZVOC7_aj2B7Vk3apSCIlVTj6ZBRhtyyfUiGRShJ8w8gfXWJGYjQngm8lwVCeg5Y5kJUP7u-Z7m6jLk8cY50KidBHY7s3o09H_96MfFP7oJyzIYuGEy34Le5H5af4Il9zC5Gt9_DsvjD7TZFQY priority: 102 providerName: ProQuest |
| Title | Jmol SMILES and Jmol SMARTS: specifications and applications |
| URI | https://link.springer.com/article/10.1186/s13321-016-0160-4 https://www.ncbi.nlm.nih.gov/pubmed/28316648 https://www.proquest.com/docview/1825988092 https://www.proquest.com/docview/1827913227 https://www.proquest.com/docview/1879193590 https://pubmed.ncbi.nlm.nih.gov/PMC5037863 |
| Volume | 8 |
| WOSCitedRecordID | wos000384615700001&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| journalDatabaseRights | – providerCode: PRVADU databaseName: BioMed Central Open Access Free customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: RBZ dateStart: 20090101 isFulltext: true titleUrlDefault: https://www.biomedcentral.com/search/ providerName: BioMedCentral – providerCode: PRVAON databaseName: DOAJ Directory of Open Access Journals customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: DOA dateStart: 20090101 isFulltext: true titleUrlDefault: https://www.doaj.org/ providerName: Directory of Open Access Journals – providerCode: PRVHPJ databaseName: ROAD: Directory of Open Access Scholarly Resources customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: M~E dateStart: 20090101 isFulltext: true titleUrlDefault: https://road.issn.org providerName: ISSN International Centre – providerCode: PRVPQU databaseName: Advanced Technologies & Aerospace Database customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: P5Z dateStart: 20090101 isFulltext: true titleUrlDefault: https://search.proquest.com/hightechjournals providerName: ProQuest – providerCode: PRVPQU databaseName: Biological Science Database customDbUrl: eissn: 1758-2946 dateEnd: 20171231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: M7P dateStart: 20090101 isFulltext: true titleUrlDefault: http://search.proquest.com/biologicalscijournals providerName: ProQuest – providerCode: PRVPQU databaseName: Health & Medical Collection customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: 7X7 dateStart: 20090101 isFulltext: true titleUrlDefault: https://search.proquest.com/healthcomplete providerName: ProQuest – providerCode: PRVPQU databaseName: Materials Science Database customDbUrl: eissn: 1758-2946 dateEnd: 20171231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: KB. dateStart: 20090101 isFulltext: true titleUrlDefault: http://search.proquest.com/materialsscijournals providerName: ProQuest – providerCode: PRVPQU databaseName: ProQuest Central customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: BENPR dateStart: 20090101 isFulltext: true titleUrlDefault: https://www.proquest.com/central providerName: ProQuest – providerCode: PRVPQU databaseName: Publicly Available Content Database (ProQuest) customDbUrl: eissn: 1758-2946 dateEnd: 20171231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: PIMPY dateStart: 20090101 isFulltext: true titleUrlDefault: http://search.proquest.com/publiccontent providerName: ProQuest – providerCode: PRVAVX databaseName: SpringerOpen customDbUrl: eissn: 1758-2946 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0065707 issn: 1758-2946 databaseCode: C24 dateStart: 20090112 isFulltext: true titleUrlDefault: https://link.springer.com/search?facet-content-type=%22Journal%22 providerName: Springer Nature |
| link | http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV3db9MwED_tAwlexvjO2KIg8QQy2I4T24gXVnViwKqIglR4iWI7FZNGOq3dHvnbOTtJtbIxCV5OsnyWnPOd8zvf-QzwnFXGZ1twwmtXEUTghlRqykmODhFPK-uwER6bkKORmkx00d3jnvfZ7n1IMuzUwaxV_nqO3hT3rq_3gHNKxDpsZkxpn8c38Fcc2u3Xp3LILnx57bDVH9AVVHk1OfKPCGn48Rzc_a8pb8NWhzOTd61i3IO1urkPtwf9824P4O2Hn7OTZHx0-Gk4TqrGJV0bAe74TeIvYPokovY8L_RfDnU_hK8Hwy-D96R7SoHYjKYLgjhNpFOD5uyYYFo6y6wRTBgEKFWt2VTTvKKppUZLkzpTC6esECadCuo0M-kj2GhmTf0EEi6NE8wIKhzCQekMVwZhZ-a4QvAibAS0l29puzrj_rmLkzL4GyovW7GUPrfMi6UUEbxYDjlti2zcxLzbL1rZ2du8RC8p07gVaR7Bs2U3StSHP6qmnp0HHqm98y1v4kEWf1mZRvC41YPljBCIsTwXKgK5oiFLBl-pe7WnOf4RKnbjGkiUTgQvez25NPW_fejOP3E_hTs8KJomPN-FjcXZeb0Ht-zF4nh-FsO6nMhAVQyb-8NR8TkOZhOHQwikH_dfxT7xtfD01xBpkX1H3uLwqPj2G9ocE6w |
| linkProvider | Springer Nature |
| linkToHtml | http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMw1V1LbxMxEB6VFKlceEMXCiwSXEBWba-zXlcghEqrhiZRpBSpPS1re6NWKpvSpKD-qf7GzuwjNFTk1gNHy7Mr2_PZ_sYz9gC8EZmlaAvJZO4zhgzcsiwZSRajQSSjzHkslMkmdL-f7O-bwRJcNHdhKKyyWRPLhdqPHZ2RryMPbhsEm5GfTn4yyhpF3tUmhUYFi938_DeabJOPnS-o37dSbm_tbe6wOqsAc20eTRlSFhWNLCLbCyWM9k44q4SyuFdnuREjw-OMR45bo23kba584pSy0Uhxb4SN8L-3YFkR2FuwPOj0BgfN2k9xJLr2nYokXp-gBSjJXCerPeZMze9-1yjt9cjMv9yz5a63fe9_G6_7cLfm1-HnakI8gKW8eAgrm01au0fw4euP8XE47HW6W8MwK3xYl5HYDzdCunhKwVPVOWZZf9XF_xi-3Ujjn0CrGBf5KoRSW6-EVVx5pMHaW5lYpNttLxMkbcoFwBvVpq5-X53SfBynpZ2VxGmFhpRi6ggNqQrg3eyTk-pxkUXCa42i03qdmaR_tBzA61k1jii5fbIiH5-VMtrQoYNeJIMidEmbB_C0guCsRUhARRyrJAA9B86ZAL1QPl9THB2WL5WjDjSOTgDvGxhfafq_OvpscUdfwcrOXq-bdjv93edwR5aTyzAZr0FrenqWv4Db7tf0aHL6sp6cIXy_aXxfAi9ccuU |
| linkToPdf | http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMw1V3db9MwED-NgYAXvj8CA4IELyCrtuPGMQIhtK2ibFSVCtLES4jtREwa6Vg7EP8afx13TlJWJvq2Bx4tXyLb97P9O9_ZB_BEFJaiLSSTpS8YMnDLiqySLEWDSCaF81gIySb0aJTt7ZnxGvzq7sJQWGW3JoaF2k8dnZH3kAf3DYLNyF7VhkWMtwavD78xyiBFntYunUYDkZ3y5w8032avhluo66dSDrY_bL5lbYYB5vo8mTOkLyqpLKLcCyWM9k44q4SyuG8XpRGV4WnBE8et0TbxtlQ-c0rZpFLcG2ET_O85OK_RxqRwwnH_U7cLUESJbr2oIkt7M7QFJRnuZL-nnKnlffAUuT0do_mXozbsf4Or__PIXYMrLeuO3zTT5DqslfUNuLTZJbu7CS_ffZ0exJP3w93tSVzUPm7LSPcnL2K6jkohVc3pZqg_6fi_BR_PpPG3Yb2e1uVdiKW2XgmruPJIjrW3MrNIwvteZkjllIuAd2rOXfvqOiX_OMiD9ZWleYOMnCLtCBm5iuDZ4pPD5smRVcIbndLzdvWZ5X80HsHjRTWOKDmDirqcHgcZbegoQq-SQRG6us0juNPAcdEipKUiTVUWgV4C6kKA3i1frqn3v4T3y1EHGkcngucdpE80_V8dvbe6o4_gIoI63x2Odu7DZRnmmWEy3YD1-dFx-QAuuO_z_dnRwzBLY_h81uD-DaSAekg |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Jmol+SMILES+and+Jmol+SMARTS%3A+specifications+and+applications&rft.jtitle=Journal+of+cheminformatics&rft.au=Hanson%2C+Robert+M.&rft.date=2016-09-26&rft.issn=1758-2946&rft.eissn=1758-2946&rft.volume=8&rft.issue=1&rft_id=info:doi/10.1186%2Fs13321-016-0160-4&rft.externalDBID=n%2Fa&rft.externalDocID=10_1186_s13321_016_0160_4 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1758-2946&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1758-2946&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1758-2946&client=summon |