Alternatives and similar repositories for jchemed-chemoinformatics

Users that are interested in jchemed-chemoinformatics are comparing it to the libraries listed below

• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆23Updated last month
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 5 months ago
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated last week
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 5 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• samplchallenges / SAMPL9
  ☆29Updated last year
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆18Updated 2 years 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
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 2 months ago
• jensengroup / mbh_catalyst_ga
  Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
  ☆10Updated 9 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 weeks ago
• PodewitzLab / PyConSolv
  ☆23Updated 7 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 7 months ago
• 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
• arwalkerlab / AutoParams
  ☆26Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆24Updated last month
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 10 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated 2 weeks ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆15Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• duartegroup / metallicious
  ☆17Updated 6 months ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆42Updated last week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• SimonBoothroyd / plotmol
  Interactive plotting of data annotated with molecule structures.
  ☆12Updated last year
• baoilleach / smizip
  An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
  ☆11Updated 3 months ago
• patonlab / molcomplex
  Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
  ☆14Updated 9 months ago