Alternatives and similar repositories for yamc

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

• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 9 months ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆20Updated 2 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 3 months ago
• postera-ai / COVID_moonshot_submissions
  Data from the COVID Moonshot project
  ☆19Updated last year
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 7 months ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• Sanofi-Public / IDD-papers-generative-applicability-domains
  Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
  ☆12Updated 3 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• rdkit / AutomatedSeriesClassification
  ☆23Updated 3 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year