mmagithub's repositories
PD-L1-inhibitors
This repository contains machine learning models, scripts, datasets, prediction results for PD-L1 inhibitors developed around the phenoxymethyl-biphenyl core scaffold
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
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.
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
pdb4amber
PDB analyzer and fixer for Amber simulations
Getting-Started-with-Generative-AI
A curated list of articles and tutorials to start with and understand generative AI
papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
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
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.