Alternatives and similar repositories for TorsionAngularBinStrings:

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

• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 3 months ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated last week
• 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
• arwalkerlab / AutoParams
  ☆26Updated last year
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆16Updated 10 months ago
• drewnutt / open_combind
  Open-source docking pipeline leveraging pairwise statistics
  ☆12Updated 8 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
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆10Updated 6 months ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated 11 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 4 months ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆16Updated last week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 3 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 2 months ago
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆23Updated last week
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆12Updated last year
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• dkoes / conformer_analysis
  ☆15Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆44Updated last month
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆23Updated 9 months ago
• openmm / openmm_workshops
  ☆33Updated 6 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆15Updated 6 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• Genentech / SASS
  ☆9Updated 4 months ago
• SimonBoothroyd / plotmol
  Interactive plotting of data annotated with molecule structures.
  ☆12Updated last year
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆12Updated 2 weeks ago