Pinned Repositories
chembl_webresource_client
Official Python client for accessing ChEMBL API.
csd-visualisations
Code for visualising data from the CSD
GOLD
hotspot_methods
hotspot_results
Hotspot calculation scripts and results
hotspots
A knowledge-based method for determining small molecule binding "hotspots".
ligand_maps
Demo for Ligand Maps
pdb_superimposer
A small demo package for automated structural superimposition
pharmacophores
code for pharmacophore chapter
pypdb
A Python API for the RCSB Protein Data Bank (PDB)
prcurran's Repositories
prcurran/hotspots
A knowledge-based method for determining small molecule binding "hotspots".
prcurran/ligand_maps
Demo for Ligand Maps
prcurran/pharmacophores
code for pharmacophore chapter
prcurran/pypdb
A Python API for the RCSB Protein Data Bank (PDB)
prcurran/chembl_webresource_client
Official Python client for accessing ChEMBL API.
prcurran/csd-visualisations
Code for visualising data from the CSD
prcurran/GOLD
prcurran/hotspot_methods
prcurran/hotspot_results
Hotspot calculation scripts and results
prcurran/pdb_superimposer
A small demo package for automated structural superimposition
prcurran/kmeans
K-means clustering
prcurran/leads_frag
Using hotspot maps to improve fragment docking performance
prcurran/mols2grid
Interactive chemical viewer for 2D structures of small molecules
prcurran/phd-scripts
"useful" scripts for PhD
prcurran/prcurran.github.io
Portfolio
prcurran/Spring
Cheminformatics tools for Spring group