Alternatives and similar repositories for fastsolv:

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

• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆19Updated last month
• osmoai / osmordred
  Mordred port in cpp
  ☆42Updated last month
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 5 months ago
• coleygroup / sparrow
  ☆46Updated 2 weeks ago
• PodewitzLab / PyConSolv
  ☆21Updated 5 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆23Updated 2 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 11 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆20Updated last week
• samplchallenges / SAMPL9
  ☆29Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆23Updated 9 months 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
• iribirii / icons-for-chemists
  ☆13Updated last year
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated last week
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• Bayer-Group / solvmate
  ☆12Updated last 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…
  ☆22Updated 2 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 5 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated last month
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆44Updated this week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆34Updated last week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆38Updated 2 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated 3 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated last year
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆20Updated last year
• whitead / synspace
  Synthesis generative model
  ☆39Updated last year
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆26Updated 8 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆45Updated 6 months ago