Alternatives and similar repositories for py-rcsb_db

Users that are interested in py-rcsb_db are comparing it to the libraries listed below

• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 4 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆18Updated 10 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• fkaiserbio / fit3d
  🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…
  ☆11Updated 6 years ago
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated 8 months ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆26Updated 4 months ago
• rdkit / UGM_2019
  ☆16Updated 5 years ago
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated last year
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 2 years ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• ur-whitelab / peptide-dashboard
  Web cards/apps describing peptides
  ☆28Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• biotite-dev / molmarbles
  A bridge between Biotite and OpenMM
  ☆15Updated 2 months ago
• pandegroup / vs-utils
  Virtual screening and cheminformatics utilities
  ☆14Updated 9 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year
• cyclica / deriver
  ☆11Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• meilerlab / AF2_GPCR_Kinase
  A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2
  ☆11Updated last year
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 5 months ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago