Ramprasad-Group / polyga

Related projects ⓘ

Alternatives and complementary repositories for polyga

• learningmatter-mit / Chem-prop-pred
  Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.
  ☆16Updated 3 months ago
• learningmatter-mit / GLAMOUR
  Graph Learning over Macromolecule Representations
  ☆21Updated last year
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆26Updated 2 months ago
• qcscine / chemoton
  ☆43Updated 2 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆57Updated last month
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆39Updated 3 weeks ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆33Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated last week
• NREL / m2p
  ☆28Updated 3 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆22Updated last month
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 4 months ago
• learningmatter-mit / uvvisml
  Predict optical properties of molecules with machine learning.
  ☆23Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 10 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆32Updated last year
• doncamilom / BOLLaMa
  ☆24Updated 3 months ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆27Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆49Updated last week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆25Updated last month
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆20Updated 3 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 2 months ago
• InnocentBug / G-BigSMILES
  Generator of SMILES string from bigSMILES with extension
  ☆16Updated last month
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆19Updated 2 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆32Updated 7 months ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆17Updated 7 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆60Updated 4 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆19Updated 3 weeks ago