gmseabra

MTase

Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE

elion

scscore

AmberMdPrep

Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.

CHEM-BERT

pre-training BERT with molecular data

DeepFMPO

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

GENTRL

Generative Tensorial Reinforcement Learning (GENTRL) model

hello-world

My first git repository

IntroAIPharma

lasr

Files for the LasR simulations and dockings

mergepdf

A small script to merge pdf files. I personally use it to add the SI at the end of a paper.

python-cheatsheet

Comprehensive Python Cheatsheet

rdkit

The official sources for the RDKit library

ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

remd-temperature-generator

Temperature generator for Replica Exchange MD simulations

SHMO

Simple Huckel Molecular Orbital Solver

Spoon-Knife

This repo is for demonstration purposes only.