Alternatives and similar repositories for QCforever:

Users that are interested in QCforever are comparing it to the libraries listed below

• PodewitzLab / PyConSolv
  ☆21Updated 4 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆28Updated 7 months ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 2 years ago
• arwalkerlab / AutoParams
  ☆26Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated last year
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆16Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• NoahHenrikKleinschmidt / buildamol
  A fragment-based molecular assembly toolkit
  ☆27Updated last week
• samplchallenges / SAMPL9
  ☆29Updated last year
• m-gallegos / NNAIMGUI
  This repository gathers the NNAIMGUI code along with some instructions and readme files.
  ☆9Updated 10 months ago
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆10Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆20Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆17Updated 2 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• tsudalab / ACP4
  AutoCorrelation of Pharmacophore Features
  ☆15Updated last year
• chuiyang / atom-based_uncertainty_model
  ☆11Updated 4 months ago
• toshikiochiai / NPVAE
  ☆18Updated last year
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated last week
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆14Updated 2 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated 10 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆21Updated 3 weeks ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆57Updated 3 months ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 9 months ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated this week
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆13Updated 2 years ago