The Royal Society of Chemistry and the delivery of chemistry data repositories for the community.
Williams, Antony; Tkachenko, Valery
J Comput Aided Mol Des 28 1023-1030 (2014).
DOI: 10.1007/s10822-014-9784-5
Williams, Antony; Tkachenko, Valery
J Comput Aided Mol Des 28 1023-1030 (2014).
DOI: 10.1007/s10822-014-9784-5
Applications of the InChI in cheminformatics with the CDK and Bioclipse.
Spjuth, Ola; Berg, Arvid; Adams, Samuel; Willighagen, Egon L.
J Cheminform 5 14 (2013)
DOI: https://doi.org/10.1186/1758-2946-5-14
Spjuth, Ola; Berg, Arvid; Adams, Samuel; Willighagen, Egon L.
J Cheminform 5 14 (2013)
DOI: https://doi.org/10.1186/1758-2946-5-14
MetaboSearch: tool for mass-based metabolite identification using multiple databases.
Zhou, Bin; Wang, Jinlian; Ressom, Habtom W.
PLoS One 7 e40096 (2012).
DOI: 10.1371/journal.pone.0040096
Zhou, Bin; Wang, Jinlian; Ressom, Habtom W.
PLoS One 7 e40096 (2012).
DOI: 10.1371/journal.pone.0040096
Enhancement of the Chemical Semantic Web through the Use of InChI Identifiers
Coles, Simon J., Day, Nick E., Murray-Rust, Peter, Rzepa, Henry S., Zhang, Yong
Org Biomol Chem 3 (10) 1832–1834 (2005).
DOI: https://doi.org/10.1039/b502828k
Coles, Simon J., Day, Nick E., Murray-Rust, Peter, Rzepa, Henry S., Zhang, Yong
Org Biomol Chem 3 (10) 1832–1834 (2005).
DOI: https://doi.org/10.1039/b502828k
IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles
Robert M. Hanson , Damien Jeannerat , Mark Archibald , Ian J. Bruno , Stuart J. Chalk , Antony N. Davies , Robert J. Lancashire , Jeffrey Lang and Henry S. Rzepa
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2021-2009
Robert M. Hanson , Damien Jeannerat , Mark Archibald , Ian J. Bruno , Stuart J. Chalk , Antony N. Davies , Robert J. Lancashire , Jeffrey Lang and Henry S. Rzepa
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2021-2009
Molecular Sonification for Molecule to Music Information Transfer.
Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, Tim Cernak
preprint, 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6236172dd75627dbfb1e0c92/original/molecular-sonification-for-molecule-to-music-information-transfer.pdf
Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, Tim Cernak
preprint, 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6236172dd75627dbfb1e0c92/original/molecular-sonification-for-molecule-to-music-information-transfer.pdf
TUCAN: A molecular identier and descriptor applicable to the whole periodic table from hydrogen to oganesson
JC Brammer, G Blanke, C Kellner, A Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
preprint, 2022.
DOI: https://doi.org/10.21203/rs.3.rs-1466562/v1
JC Brammer, G Blanke, C Kellner, A Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
preprint, 2022.
DOI: https://doi.org/10.21203/rs.3.rs-1466562/v1
OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces
Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Markus Kraft
Cambridge Centre for Comp Chem Eng preprint, 2022.
DOI: https://como.ceb.cam.ac.uk/media/preprints/c4e_am2145_preprint_294.pdf
Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Markus Kraft
Cambridge Centre for Comp Chem Eng preprint, 2022.
DOI: https://como.ceb.cam.ac.uk/media/preprints/c4e_am2145_preprint_294.pdf
Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules
William Bains, Janusz Jurand Petkowski , Zhuchang Zhan and Sara Seager
Molecules.Data 7,33 2022.
DOI: https//doi.org/10.3390/data7030033
William Bains, Janusz Jurand Petkowski , Zhuchang Zhan and Sara Seager
Molecules.Data 7,33 2022.
DOI: https//doi.org/10.3390/data7030033
Analysing a billion reactions with the RInChI
Jonathan M. Goodman , Gerd Blanke and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2021-2008
Jonathan M. Goodman , Gerd Blanke and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2021-2008