Alternatives and similar repositories for csd-python-api-scripts

Users that are interested in csd-python-api-scripts are comparing it to the libraries listed below

• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 8 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• Isra3l / ligpargen
  ☆71Updated 7 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 11 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆177Updated 2 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆22Updated 2 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• onecoinbuybus / chemoinformatics
  ☆49Updated last year
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆112Updated last month
• NREL / m2p
  ☆31Updated 2 weeks ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 2 months ago
• isayevlab / aimnetcentral
  ☆35Updated this week
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆77Updated last month
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆41Updated 2 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 10 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆63Updated 10 months ago
• isayevlab / AIMNet2
  ☆145Updated 10 months ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated 10 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆73Updated 4 years ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last month
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆100Updated last month
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆120Updated 2 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 3 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆48Updated 2 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago