jagarridotorres Goto Github PK

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

auto-qchem

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

datax_intro_ide

Guide for the coding tools that are presented in the workshop DataX: bridging the gap between your laptop and cloud computing

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

gpu_programming_intro

gradient-free-optimizers

Simple and reliable optimization with local, global, population-based and sequential techniques in numerical search spaces.

hpc_beginning_workshop

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

vibtools

Vibrational tools.

xyz2mol

Converts an xyz file to an RDKit mol object