Alternatives and similar repositories for amsr

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

• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• whitead / synspace
  Synthesis generative model
  ☆45Updated 2 months ago
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆13Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 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…
  ☆23Updated last month
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 3 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago
• jensengroup / mbh_catalyst_ga
  Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
  ☆10Updated 11 months ago
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 3 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• iribirii / icons-for-chemists
  ☆13Updated last year
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 11 months ago
• forlilab / bottchscore
  Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)
  ☆13Updated 9 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆27Updated 6 months ago
• baoilleach / smizip
  An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
  ☆11Updated 4 months ago
• PodewitzLab / PyConSolv
  ☆24Updated 8 months ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 10 months ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆14Updated 10 months ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• czodrowskilab / 5minfame
  ☆37Updated last year
• Bayer-Group / solvmate
  ☆13Updated 3 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆27Updated last year