Alternatives and similar repositories for soapgp

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

• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• chemalot / openmm-ani
  ☆13Updated 6 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 10 months ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 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
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• rdkit / AutomatedSeriesClassification
  ☆23Updated 3 years ago
• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆26Updated 5 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 5 months ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago