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 this week
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆23Updated 3 months ago
• NREL / m2p
  ☆31Updated last month
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆77Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆77Updated last week
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆23Updated 2 years ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆108Updated 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
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆77Updated 4 years ago
• TRI-AMDD / PolyGen
  ☆21Updated 4 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• Ramprasad-Group / polyBERT
  polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics
  ☆65Updated last year
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆78Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆18Updated last month
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆20Updated 2 months 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
• doncamilom / BOLLaMa
  ☆25Updated last year
• qcscine / chemoton
  ☆51Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 9 months ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆36Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆33Updated 3 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• Isra3l / ligpargen
  ☆71Updated 8 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated 2 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆60Updated 10 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆21Updated 2 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆19Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago