prcurran

Peter Curran's repositories

A knowledge-based method for determining small molecule binding "hotspots".

Language:PythonMIT34 8 57

Demo for Ligand Maps

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code for pharmacophore chapter

Language:Python200

A Python API for the RCSB Protein Data Bank (PDB)

Language:PythonMIT1 10

Official Python client for accessing ChEMBL API.

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Code for visualising data from the CSD

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Hotspot calculation scripts and results

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A small demo package for automated structural superimposition

Language:Python010

K-means clustering

Language:Jupyter NotebookMIT000

Using hotspot maps to improve fragment docking performance

Language:Python010

Interactive chemical viewer for 2D structures of small molecules

Language:Jupyter NotebookApache-2.0000

"useful" scripts for PhD

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Portfolio

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Cheminformatics tools for Spring group

Language:Python000