Alternatives and similar repositories for solvmate

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

• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆69Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated this week
• 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 2 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆47Updated last year
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 5 months ago
• whitead / synspace
  Synthesis generative model
  ☆48Updated 8 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 10 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 4 months ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆52Updated 3 weeks ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆78Updated last month
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆50Updated 3 years ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆56Updated 3 weeks ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 4 months ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 9 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last week
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated this week
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆56Updated last week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated this week
• iribirii / icons-for-chemists
  ☆13Updated 2 years ago
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆43Updated 3 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated last month