PatWalters / chem_tutorial

Related projects ⓘ

Alternatives and complementary repositories for chem_tutorial

• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆108Updated 3 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆119Updated last week
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆52Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆120Updated this week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆141Updated this week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated 10 months ago
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆93Updated 9 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆108Updated 2 weeks ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆60Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆206Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 10 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆71Updated 2 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆116Updated 4 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• molecularinformatics / roshambo
  ☆65Updated 3 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆130Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆137Updated 3 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆53Updated last week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆99Updated 6 months ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆121Updated 3 weeks ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆102Updated 6 months ago
• PatWalters / kmeans
  K-means clustering
  ☆21Updated 3 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago