Alternatives and similar repositories for kinoml:

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

• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 2 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• czodrowskilab / VSFlow
  ☆85Updated last month
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆91Updated 7 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 5 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆48Updated 3 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆71Updated last month
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆36Updated 3 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 3 weeks ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 2 weeks ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆41Updated 2 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆82Updated last year
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• AstraZeneca / peptide-tools
  Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.
  ☆35Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆76Updated 3 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆32Updated 2 weeks ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆61Updated 2 years ago
• molecularinformatics / roshambo
  ☆76Updated 7 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆63Updated 2 years ago