Calculation of interatomic interactions in molecular structures

OFFICIAL: AnteChamber PYthon Parser interfacE

rnnr: neural network runner

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.

Official repository for Mandelbulber v2

Real-time interactive fractal zoomer

Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks

Mass Spectrometry for Small Molecules using Deep Learning

My (small) research project in solubility of drug-like molecules

Train and run neural networks in Python

The Chemistry Development Kit

Pyro 4.x - Python remote objects

A curated list of awesome C++ frameworks, libraries and software.

Set of script used by ChEMBL group to generate target predictions

IPython notebook to accompany dispensing errors manuscript

Automatically exported from code.google.com/p/mymoldb

Some of my configuration.