gpwolfe
commented
3 months ago These appear to be only SMILES files, with no properties associated. If this is incorrect, please note, otherwise closing
Closed gpwolfe closed 1 month ago
gpwolfe
commented
3 months ago These appear to be only SMILES files, with no properties associated. If this is incorrect, please note, otherwise closing
Name
Gregory Wolfe
Email
gw2338@nyu.edu
Dataset name
GDB_Databases_v2
Authors
Tobias Fink, Lorenz C. Blum, Lars Ruddigkeit, Ruud van Deursen, Jean-Louis Reymond
Publication link
https://doi.org/10.1021/ci300415d
Data link
https://doi.org/10.5281/zenodo.7041051
Additional links
GDB-13: https://doi.org/10.1021/ja902302h, GDB-11: https://doi.org/10.1002/anie.200462457, https://doi.org/10.1021/ci600423u. GDB-17: https://doi.org/10.1021/ci300415d
Dataset description
GDB-11 enumerates small organic molecules up to 11 atoms of C, N, O and F following simple chemical stability and synthetic feasibility rules. GDB-13 enumerates small organic molecules up to 13 atoms of C, N, O, S and Cl following simple chemical stability and synthetic feasibility rules. With 977 468 314 structures, GDB-13 is the largest publicly available small organic molecule database to date.
File details
.smi.gz or .tgz compressed files. Entire datasets are available as single files, along with smaller subsets
Method
No response
Method (other)
No response
Software
None
Software (other)
No response
Software version(s)
No response
Additional details
No response
Property types
No response
Other/additional property
No response
Property details
No response
Elements
No response
Number of Configurations
No response
Naming convention
No response
Configuration sets
No response
Configuration labels
No response
Distribution license
https://creativecommons.org/licenses/by/4.0
Permissions