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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"

elion

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.

mtase

Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE

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

scscore

shmo

Simple Huckel Molecular Orbital Solver

spoon-knife

This repo is for demonstration purposes only.