aspuru-guzik-group / kraken

Related projects: ⓘ

• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆26Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆24Updated this week
• vikram-sundar / ML4MolEng_Spring2022
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).
  ☆10Updated 2 years ago
• bobbypaton / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆20Updated 3 years ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆15Updated 2 weeks ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆43Updated last week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆26Updated 2 weeks ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆27Updated this week
• gomesgroup / threecees
  ☆12Updated this week
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆21Updated last year
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆11Updated 2 weeks ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆15Updated 3 years ago
• MSchauperl / RESP2
  ☆10Updated 4 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆22Updated last month
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 2 weeks ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆27Updated 2 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆12Updated 6 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 3 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆49Updated 4 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆48Updated 2 months ago
• cernaklab / jchemed-chemoinformatics
  ☆11Updated 11 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆12Updated last week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆23Updated 8 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆26Updated 4 years ago
• WilmerLab / mofun
  ☆18Updated last year
• iribirii / icons-for-chemists
  ☆12Updated last year
• davidkastner / pyQMMM
  Python package for working with multiscale simulation data.
  ☆14Updated last month
• lcmd-epfl / cell2mol
  ☆23Updated 2 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆31Updated 3 weeks ago