Alternatives and similar repositories for py-rcsb_db

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

• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆28Updated 6 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• junhaiqi / FP-Zernike
  ☆14Updated last month
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆17Updated 10 years ago
• kzfm / FMOkit
  Python toolkit for pre- and post-processing of FMO calculations
  ☆11Updated this week
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated last year
• choderalab / alchemy
  Alchemical tools for OpenMM
  ☆9Updated 3 years ago
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 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
• volkamerlab / plipify
  ☆16Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 7 months ago
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 4 years ago
• biotite-dev / molmarbles
  A bridge between Biotite and OpenMM
  ☆15Updated 4 months ago
• czodrowskilab / 5minfame
  ☆37Updated last year
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 3 years ago
• victor-gil-sepulveda / pyRMSD
  pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…
  ☆27Updated 4 years ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆44Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• DEShawResearch / DESMILES
  Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"
  ☆21Updated 3 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated last month
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• aivant / ShapeLinker
  ☆23Updated last year
• sbliven / rcsbsearch
  Python interface for the RCSB search API.
  ☆20Updated last year
• bussilab / MDRefine
  ☆16Updated 2 months ago
• ur-whitelab / peptide-dashboard
  Web cards/apps describing peptides
  ☆29Updated 2 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