Alternatives and similar repositories for mlsolva

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

• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• NatLabRockies / polyID
  ☆16Updated 3 months ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated 2 years ago
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆37Updated last year
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆49Updated 5 years ago
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated 2 months ago
• MaginnGroup / SP_ML_CC
  GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
  ☆12Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated 4 months ago
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆13Updated 3 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• UWPRG / GROMACS
  Tools, tutorials, and wiki for GROMACS
  ☆20Updated 5 years ago
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆40Updated 2 weeks ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆39Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆14Updated 5 years ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆57Updated last month
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• pfizer-opensource / torsional-strain
  ☆21Updated 2 years ago