Alternatives and similar repositories for gpHSP

Users that are interested in gpHSP 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
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆41Updated 2 weeks ago
• NREL / m2p
  ☆31Updated 11 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆40Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆24Updated 3 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆102Updated 8 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 4 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆76Updated 3 weeks ago
• qcscine / chemoton
  ☆50Updated 10 months ago
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆175Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆73Updated last month
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆82Updated last week
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated last month
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆111Updated 3 weeks ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• zhaoqy1996 / YARP
  ☆46Updated 3 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆35Updated 4 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆63Updated last month
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 3 weeks ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆24Updated 4 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆74Updated 3 weeks ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆54Updated 4 years ago