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Pavel's Projects

crem icon crem

CReM: chemically reasonable mutations framework

dimorphite_dl icon dimorphite_dl

Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, accessible, and modular open-source program for enumerating small-molecule ionization states.

pfpp icon pfpp

Package of personal R functions

pkasolver icon pkasolver

toolkit for prediction pKa values of small molecules via graph convolutional networks

pmapper icon pmapper

3D pharmacophore signatures and fingerprints

prolif icon prolif

Interaction Fingerprints for protein-ligand complexes and more

rdkit icon rdkit

The official sources for the RDKit library

rspci icon rspci

Analysis of fragments contributions calculated by SPCI software

s4mple icon s4mple

Python scripts to handle S4MPLE docking output

sirms icon sirms

Simplex representation of molecular structure - a chemoinformatic tool for calculation of simplex descriptors

spci icon spci

Tool for mining structure-property relationships from chemical datasets

spci-ext icon spci-ext

scripts for structural interpretation of QSAR models

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