DavidACosgrove
Freelance cheminformatics and computational chemistry software developer.
CozChemIx LimitedMacclesfield, UK
Pinned Repositories
DataFxnPylib
DataFxnPylibTest
Unit tests for the data function Python library
DataFxns
Definitions for ChemCharts Spotfire data functions
HTML-SDF-Viewer
Simple HTML/Javascript viewer for examing SDF files with data
rdkit
The official sources for the RDKit library
RDKitSV
A simple program for viewing 2D pictures of chemical structures and matching SMARTS patterns against them.
SVDClus
Clustering chemical structures by singular value decomposition.
TautEnum
Program to create tautomers and ionisation states relevant to physiological pH.
Triphic
Pharmacophore tool based on OpenEye toolkits
rdkit
The official sources for the RDKit library
DavidACosgrove's Repositories
DavidACosgrove/HTML-SDF-Viewer
Simple HTML/Javascript viewer for examing SDF files with data
DavidACosgrove/RDKitSV
A simple program for viewing 2D pictures of chemical structures and matching SMARTS patterns against them.
DavidACosgrove/SVDClus
Clustering chemical structures by singular value decomposition.
DavidACosgrove/DataFxnPylib
DavidACosgrove/DataFxnPylibTest
Unit tests for the data function Python library
DavidACosgrove/DataFxns
Definitions for ChemCharts Spotfire data functions
DavidACosgrove/rdkit
The official sources for the RDKit library