Papers & Presentations on InChI Development
InChI version 1.06: now more than 99.99% reliable.
Goodman, Jonathan M.; Pletnev, Igor; Thiessen, Paul; Bolton, Evan; Heller, Stephen R.
J Cheminform 13 40 (2021).
DOI: https://www.doi.org/10.1186/s13321-021-00517-z
Goodman, Jonathan M.; Pletnev, Igor; Thiessen, Paul; Bolton, Evan; Heller, Stephen R.
J Cheminform 13 40 (2021).
DOI: https://www.doi.org/10.1186/s13321-021-00517-z
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.
Dhaked, Devendra K.; Ihlenfeldt, Wolf-Dietrich; Patel, Hitesh; Delannée, Victorien; Nicklaus, Marc C.
J Chem Inf Model 60 1253-1275 (2020).
DOI:
Dhaked, Devendra K.; Ihlenfeldt, Wolf-Dietrich; Patel, Hitesh; Delannée, Victorien; Nicklaus, Marc C.
J Chem Inf Model 60 1253-1275 (2020).
DOI:
Capturing mixture composition: an open machine-readable format for representing mixed substances.
Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
J Cheminform 11 33 (2019).
DOI: https://www.doi.org/10.1186/s13321-019-0357-4
Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
J Cheminform 11 33 (2019).
DOI: https://www.doi.org/10.1186/s13321-019-0357-4
International chemical identifier for reactions (RInChI).
Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M.
J Cheminform 10 22 (2018).
DOI: 10.1186/s13321-018-0277-8
Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M.
J Cheminform 10 22 (2018).
DOI: 10.1186/s13321-018-0277-8
UniChem: Extension of InChI-Based Compound Mapping to Salt, Connectivity and Stereochemistry Layers
Chambers, Jon; Davies, Mark; Gaulton, Anna; Papadatos, George; Hersey, Anne; Overngton, John P.
J Cheminformatics 6 (1) 43 (2014).
DOI:
Chambers, Jon; Davies, Mark; Gaulton, Anna; Papadatos, George; Hersey, Anne; Overngton, John P.
J Cheminformatics 6 (1) 43 (2014).
DOI:
yaInChI: modified InChI string scheme for line notation of chemical structures.
Cho, Y. S.; No, K. T.; Cho, K.-H.
SAR QSAR Environ Res 23 237-255 (2012).
DOI: 10.1080/1062936X.2012.657677
Cho, Y. S.; No, K. T.; Cho, K.-H.
SAR QSAR Environ Res 23 237-255 (2012).
DOI: 10.1080/1062936X.2012.657677
InChI 1.01
Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
Newsmag Iupac 28 (6), 23–23 (2006).
DOI: https://doi.org/10.1515/ci.2006.28.6.23a
Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
Newsmag Iupac 28 (6), 23–23 (2006).
DOI: https://doi.org/10.1515/ci.2006.28.6.23a
- Previous