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pebble-game-algorithm

pebble game algorithm

pepsea

peptides

An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.

peptides.py

Physicochemical properties, indices and descriptors for amino-acid sequences.

pharao

Pharmacophore alignment and optimization

pharmd

MD pharmacophores and virtual screening

pharmer

mirror of https://svn.code.sf.net/p/pharmer/code/trunk

pharmit

mirror of https://git.code.sf.net/p/pharmit/code

phashtbl

Minimalist persistent hashtbl OCaml library

physbo

PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization

pikachu

Python-based Informatics Kit for Analysing Chemical Units

piramid

Shape-based alignment of molecules

pkasolver

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

pli

mirror of https://bitbucket.org/AstexUK/pli

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files

pmapper

3D pharmacophore signatures and fingerprints

porter5

Fast, state-of-the-art ab initio prediction of protein secondary structure in 3 and 8 classes

ppx_deriving_cmdliner

Ppx_deriving plugin for generating command line interfaces from types (Cmdliner.Term.t)

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

pringo

A library of splittable pseudo-random number generators for OCaml

procare

ProCare: A Point Cloud Registration Approach to Align Protein Cavities

proflex

MSU ProFlex (formerly called FIRST) predicts the rigid and flexible regions in a protein structure, given a Protein Data Bank (PDB) file including hydrogen atoms.

prolif

Protein-Ligand Interaction Fingerprints

prolif-1

Protein-Ligand Interaction Fingerprints

propbox

mirror of https://bitbucket.org/dalke/propbox

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

protocaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS

protrap

Predictor for lipid accessibility and solvent accessibility of proteins

psearch

3D ligand-based pharmacophore modeling

psikit

psi4+RDKit