Jose A. Garrido Torres's repositories
datax_intro_ide
Guide for the coding tools that are presented in the workshop DataX: bridging the gap between your laptop and cloud computing
Aaron
AARON 1.0, An Automated Reaction Optimizer for New catalysts
atom_mapper
Atom order in one molecule is made to match that in another
AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
AutoMeKin2020
Automated discovery of reaction Mechanisms and Kinetics
CatLearn
An atomistic machine learning environment for catalysis
cddd
Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
edbo
Experimental Design via Bayesian Optimization
FullMonte
Automated Monte Carlo Conformational Searching with Python
Gradient-Free-Optimizers
Simple and reliable optimization with local, global, population-based and sequential techniques in numerical search spaces.
Kennard-Stone-Algorithm
Kennard-Stone (KS) Algorithm to select representative calibration set from a pool of real samples.
pygpu-minicourse
Princeton mini course on GPUs in Python
RMSD_PP_TS
Locate TS based on RMSD-PP method
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
syntheseus
Benchmarking Chemical Synthesis Planning Algorithms
xyz2mol
Converts an xyz file to an RDKit mol object