Alternatives and similar repositories for gpHSP

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

• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆46Updated last week
• NREL / m2p
  ☆32Updated 2 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
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 10 months ago
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated 2 years ago
• qcscine / chemoton
  ☆51Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆78Updated 2 weeks ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆26Updated 5 months ago
• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆80Updated 3 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 4 years ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆28Updated last year
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated 4 months ago
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆23Updated 3 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆179Updated 2 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆68Updated 4 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• marcinmiklitz / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆25Updated last week
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• zotko / xyz2graph
  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
  ☆86Updated last month
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• malcolmsimgithub / ChemOS2.0
  ☆18Updated last year