Alternatives and similar repositories for PyMolSAR

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

• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• zoecournia / FEPrepare
  ☆10Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆30Updated 8 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• dfhahn / protein-ligand-benchmark-analysis
  ☆22Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• sirimullalab / openDMPK
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆26Updated 3 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 6 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 6 months ago
• jku-vds-lab / cime
  cime public repository
  ☆32Updated 2 years ago
• osita-sunday-nnyigide / Pras_Server
  Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …
  ☆28Updated last month
• CompBiochBiophLab / sbm-openmm
  Python library to run structure based model (SBM) simulations using the OpenMM toolkit
  ☆23Updated 3 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆29Updated 4 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆61Updated 3 weeks ago
• otayfuroglu / deepQM
  ☆28Updated 5 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 4 months ago
• iwatobipen / chemo_info
  ☆31Updated 5 months ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated 2 weeks ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year