Pinned Repositories
e3fp
3D molecular fingerprints
guacamol
Benchmarks for generative chemistry
PIDGIN
Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)
PIDGINv2
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
PubChem_Actives_Inactives
Download confirmed inactive compounds for a given Uniprot/EGID Query
RDKit_NN_Analysis_ECFP_Gobbi_FPs
Parallel K-NN intra- inter- similarity analysis for EFCP/GOBBI compound fingerprints
scikitlearn_clustermap_rdkit_bicluster_molecules
hacked code to bicluster molecules using rdkit and scikitlearn
lhm30's Repositories
lhm30/PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
lhm30/PIDGINv2
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
lhm30/PIDGIN
Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)
lhm30/PubChem_Actives_Inactives
Download confirmed inactive compounds for a given Uniprot/EGID Query
lhm30/RDKit_NN_Analysis_ECFP_Gobbi_FPs
Parallel K-NN intra- inter- similarity analysis for EFCP/GOBBI compound fingerprints
lhm30/e3fp
3D molecular fingerprints
lhm30/guacamol
Benchmarks for generative chemistry
lhm30/scikitlearn_clustermap_rdkit_bicluster_molecules
hacked code to bicluster molecules using rdkit and scikitlearn