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
• NREL / polyID
  ☆16Updated 2 months ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 5 years ago
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated last month
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• UWPRG / GROMACS
  Tools, tutorials, and wiki for GROMACS
  ☆20Updated 5 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• tsa87 / semi-jtvae
  Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…
  ☆12Updated 2 years ago
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated 2 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆56Updated 3 weeks ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• ifyoungnet / ChemDes
  An integrated web-based platform for molecular descriptor and fingerprint computation
  ☆13Updated 9 years ago
• coleygroup / rxn-ebm
  Energy-based modeling of chemical reactions
  ☆32Updated 3 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
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆36Updated 7 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• CBDD / pyMDmix
  ☆14Updated 6 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated 4 months ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆24Updated 2 years ago