Alternatives and similar repositories for canonicalize_psmiles:

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

• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆34Updated 9 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆59Updated 3 years ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆30Updated 7 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆52Updated 5 months ago
• TRI-AMDD / PolyGen
  ☆14Updated 4 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• NREL / m2p
  ☆29Updated 8 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆71Updated last week
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 10 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated last month
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• ruihwang / MOF-CGCNN
  We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …
  ☆18Updated 3 years ago
• Isra3l / ligpargen
  ☆63Updated 4 months ago
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 3 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
  ☆37Updated this week
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated 5 months ago
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆13Updated 9 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• Ramprasad-Group / polyBERT
  polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics
  ☆52Updated 7 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆70Updated 2 months ago
• qcscine / chemoton
  ☆46Updated 7 months ago
• POSidorov / DOPtools
  ☆24Updated last week
• TUHH-TVT / openCOSMO-RS_py
  ☆67Updated 2 weeks ago
• Matgen-project / MOFNet
  Deep learning model for predicting adsorption isotherms of MOFs
  ☆14Updated 2 years ago
• onecoinbuybus / chemoinformatics
  ☆49Updated last year