Alternatives and similar repositories for psmiles:

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

• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆21Updated 6 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆33Updated 8 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆32Updated last month
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• Ramprasad-Group / copolymer_informatics
  Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
  ☆10Updated 6 months ago
• InnocentBug / G-BigSMILES
  Generator of SMILES string from bigSMILES with extension
  ☆18Updated this week
• NREL / m2p
  ☆28Updated 7 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆26Updated 6 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆50Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆51Updated 4 months ago
• iribirii / icons-for-chemists
  ☆13Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆36Updated 7 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated 4 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated 2 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆44Updated 3 weeks ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• doyle-lab-ucla / bandit-optimization
  Reinforcement learning prioritizes general applicability in reaction optimization
  ☆19Updated this week
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆59Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆22Updated last month
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆18Updated 5 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 11 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆18Updated 2 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆50Updated 7 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated 3 weeks ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆29Updated 11 months ago