Alternatives and similar repositories for fastsolv

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

• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆43Updated 3 weeks ago
• PodewitzLab / PyConSolv
  ☆25Updated 3 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 10 months ago
• whitead / synspace
  Synthesis generative model
  ☆47Updated 6 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• Shualdon / QupKake
  ☆32Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated 3 weeks ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 4 months ago
• isayevlab / aimnetcentral
  ☆41Updated last month
• jensengroup / protonator
  Quick and dirty protonation
  ☆17Updated 3 years ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated this week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• iribirii / smiles2svg
  ☆28Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆43Updated 3 weeks ago
• drazen-petrov / SMArt
  ☆30Updated 2 months ago
• 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 last month
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 10 months ago
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated 5 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆54Updated 3 weeks ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 5 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 3 weeks ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆15Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆31Updated this week