vikram-sundar / ML4MolEng_Spring2022

Related projects ⓘ

Alternatives and complementary repositories for ML4MolEng_Spring2022

• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• RBCanty / MIT_AMD_Platform
  Public code base for the Accelerated Molecular Discovery (AMD) platform
  ☆10Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆25Updated 2 months ago
• duartegroup / metallicious
  ☆16Updated last month
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆15Updated this week
• MolecularAI / reaction-graph-link-prediction
  ☆11Updated last month
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆19Updated last month
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated last year
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆22Updated last week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆28Updated last month
• materials-data-facility / llm-hackathon
  ☆9Updated 7 months ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆13Updated 6 months ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last week
• MSchauperl / RESP2
  ☆10Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆20Updated last month
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆11Updated 2 months ago
• lcmd-epfl / cell2mol
  ☆24Updated this week
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated 6 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• Molsim-Group / MOFtextminer
  Text mining synthesis information in metal organic framework
  ☆12Updated 3 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆23Updated last month
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last month
• czodrowskilab / 5minfame
  ☆35Updated last year
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• coleygroup / QM-augmented_GNN
  ☆18Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆25Updated 2 months ago