rperezsoto

aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

pyssian-utils

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors

coding_camp_2024

garleek

:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:

my-recommended-sources

This repo only contains python talks that I have seen and somehow I recommend, either as a basic python knowledge, advanced/detailed, or simply amusing talks. It also contains references to Blogs I have read and found useful as well as Books or other sources.

pykinetic

Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an intermediate layer between the user and the mathematical model that is then simulated to obtain the kinetic data. It provides a python-based API as well as command-line scripts for generating the model.

xyzparser

A lightweight package of two classes for simple parsing of unimolecular and multimolecular chemical xyz files.

rNets

rNets: A standalone package to visualize reaction networks

rperezsoto/pykinetic

Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an intermediate layer between the user and the mathematical model that is then simulated to obtain the kinetic data. It provides a python-based API as well as command-line scripts for generating the model.

rperezsoto/my-recommended-sources

This repo only contains python talks that I have seen and somehow I recommend, either as a basic python knowledge, advanced/detailed, or simply amusing talks. It also contains references to Blogs I have read and found useful as well as Books or other sources.

rperezsoto/aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors

rperezsoto/coding_camp_2024

rperezsoto/garleek

:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:

rperezsoto/xyzparser

A lightweight package of two classes for simple parsing of unimolecular and multimolecular chemical xyz files.