pnnl / isicle

Related projects ⓘ

Alternatives and complementary repositories for isicle

• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆52Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆118Updated 3 weeks ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆46Updated 3 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 9 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆51Updated 4 years ago
• duerrsimon / substrate-scope-plot
  ☆53Updated 4 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆60Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 2 weeks ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆56Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• molecularinformatics / roshambo
  ☆57Updated 2 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated last week
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆76Updated 3 weeks ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆67Updated last week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆55Updated 9 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆30Updated this week
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆45Updated 6 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆83Updated last month
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆77Updated this week
• PatWalters / chem_tutorial
  ☆89Updated 2 years ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆72Updated 2 months ago
• CBDD / pyMDmix
  ☆13Updated 10 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆33Updated last month
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated last year
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆34Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆69Updated 4 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆61Updated this week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆85Updated last week