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
  ☆46Updated last month
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆25Updated 4 months ago
• NREL / m2p
  ☆34Updated 3 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆82Updated last month
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆82Updated last month
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆78Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆79Updated 4 years ago
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆14Updated last year
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆112Updated last year
• TRI-AMDD / PolyGen
  ☆25Updated 5 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆61Updated 11 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆108Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• Yeonghun1675 / L2M3
  Large Language Models Material Miner
  ☆39Updated 8 months ago
• cuitaoyong / GPIP
  ☆18Updated last year
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 2 years ago
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆24Updated 8 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆140Updated last year
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆65Updated 9 months ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆23Updated 5 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆60Updated 10 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 3 years ago
• doncamilom / BOLLaMa
  ☆26Updated last year