ale94mleon Goto Github PK

aiplayground

Just a repo to play around with AI in drug design

ale94mleon.github.io

My personal website

aleimi

Stochastic Conformation Analysis at semi empirical level with ab initio refinement​

autodock-vina

AutoDock Vina

bfee2

binding free energy estimator 2

bssccpbiosim2022

Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week

conda-publish-action

Github Action to deploy conda package to Anaconda repository

crem

CReM: chemically reasonable mutations framework

dask-tutorial

Dask tutorial

data-resources-for-materials-science

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

fragment_expansion

Software tools for fragment-based drug discovery (FBDD)

gmx_mmpbsa

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS

hello

A simple template for a Python project

jack-sparrow.github.io

Portfolio of Captian Jack Sparrow. Template to create Portfolio webpage

kmodes

Python implementations of the k-modes and k-prototypes clustering algorithms, for clustering categorical data

markov-chain

md-ifp

MD trajectory analysis using protein-ligand Interaction Fingerprints

moldrug

moldrug is a python package for drug-oriented optimization on the chemical space ​

palmiche

Group of scripts to automate pipelines during my PhD in Computational Biophysics

parameterize

Molecular force field parametrization tool

prolif

Protein-Ligand Interaction Fingerprints

rdkit_pains

pains filter using rdktit

rdkitsearch

Conformational search with RDKit.

scscore

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

stochsearch

Stochastic search algorithms using python multiprocessing

streamjsme

Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app

toff

TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative

transrot

Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates