truejulosdu13

truejulosdu13's Stars

• FelixKatz77/pyGecko

  pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.

  Language:Jupyter Notebook63

• TheLiaoGroup/Enantioselective-Cross-Coupling-Prediction

  AI-Driven Development of Nickel-Catalyzed Enantioselective Cross-Coupling Reactions

  2

• ThomasParistech/pretty-gpx

  GPX to Poster: Showcase Your Mountain Cycling or Hiking Adventures

  Language:Python315

• nataliemaus/lolbo

  Language:Python2611

• aiqm/aimnet

  Atoms In Molecules Neural Network Potential

  Language:Python10127

• QChASM/AaronTools.py

  Python tools for automating routine tasks encountered when running quantum chemistry computations.

  Language:Python458

• crest-lab/crest

  CREST - A program for the automated exploration of low-energy molecular chemical space.

  Language:Fortran20744

• hjkgrp/dfa_recommender

  Language:Jupyter Notebook41

• jensengroup/RMSD_PP_TS

  Locate TS based on RMSD-PP method

  Language:Python43

• patonlab/aqme

  Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!

  Language:Python6

• truejulosdu13/NiCOlit

  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction

  Language:Jupyter Notebook13

• doyle-lab-ucla/auto-qchem

  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

  Language:Python8918