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protac

publication and patent about protac technology

psikit

psi4+RDKit

pyani_mmff

Python scripts to conduct optimization using a set of optimization algorithms utilizing an ANI energies and forces.

pypharmer

Python API for Pharmer

qbmg

QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network

qc_tools

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

quantpharmacophore

Code available for the quantitative pharmacophores

qvina2

a python script to use qvina2 as docking engine to run virtual screening against a database in MDL sdf format

rdkit-scripts

A collection of cheminformatics scripts that use rdkit

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

release

Deep Reinforcement Learning for de-novo Drug Design

rgn

Recurrent Geometric Networks for end-to-end differentiable learning of protein structure

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

sb2021

SB2021 V1 Revision

scscore

silicos-it_store

Storage for silicos-it tarballs

similarity-indices

Compute diverse incidence based or abundance based similarity indices between two numpy arrays.

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

smilesmerge

solvent_sites_clustering

This repo contains a python script to obtain solvent sites according to https://watclust.wordpress.com/methodology/ using as input molecular dynamics in AMBER format (https://ambermd.org/).

strain_energy

tautenum

Program to create tautomers and ionisation states relevant to physiological pH.

tddft_psicon2020

TDDFT tutorial at PsiCon2020

template_comfa

tinker2gaussian

Convert tinker arc file to gaussian input file

torchani2gaussian

scripts to interface TorchANI to Gaussian package

unidock

some tips for using Uni-Dock

vapor-pressure

Vapor pressure prediction using Keras

very-negative-vina-score

python script results in very negative vina score

vinalc

A parallel molecular docking program based on AutoDock Vina