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af_cluster

Predict multiple protein conformations using sequence clustering and AlphaFold2.

asgard

ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the corresponding report easily

chemfunc

Useful functions for working with small molecules

cheminformatics-teaching-material

Resources, Code, and Other things I use to teach Cheminformatics.

compbiology-biophysics

It's an general repository containing multiple script for several task into computational biophysics or biology.

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

deepcoy

fastscript

This page will provide highly fast-running python scripts for biologists and biotechnologists. I want to develop my ideas to help my colleagues all over the world for saving their time during computational analyses.

getting-started-with-generative-ai

A curated list of articles and tutorials to start with and understand generative AI

gpcr_ligandclassify

gt4sd-core

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

idd-papers-fragrl

Repo for fragrl code for publication

making-it-rain

Cloud-based molecular simulations for everyone

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

openmoltools

An open set of tools for automating tasks relating to small molecules

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

pd-l1-inhibitors

This repository contains machine learning models, scripts, datasets, prediction results for PD-L1 inhibitors developed around the phenoxymethyl-biphenyl core scaffold

pdb4amber

PDB analyzer and fixer for Amber simulations

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

protein-ligand-binding-free-energy-calculations

py4chemoinformatics

Python for chemoinformatics

rdkit

The official sources for the RDKit library

rdkit-scripts

rdkit scripts making life easier

smilite

A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database

strife

tez

Tez is a super-simple and lightweight Trainer for PyTorch. It also comes with many utils that you can use to tackle over 90% of deep learning projects in PyTorch.

waterkit

Tool to predict water molecules placement and energy in ligand binding sites

yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.