digital-chemistry-laboratory / morfeusView external linksLinks
A Python package for calculating molecular features
☆216Jan 9, 2026Updated last month
Alternatives and similar repositories for morfeus
Users that are interested in morfeus are comparing it to the libraries listed below
Sorting:
- automated reaction profile generation☆197Jan 19, 2026Updated 3 weeks ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A Fast Chemical Graph Generator☆93Jan 14, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆232Aug 19, 2025Updated 5 months ago
- add-on to plotly which show molecule images on mouseover!☆259Apr 10, 2024Updated last year
- ☆21Jan 25, 2023Updated 3 years ago
- Interactive molecule viewer for 2D structures☆248Dec 27, 2025Updated last month
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Jan 14, 2026Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆235Feb 5, 2026Updated last week
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated 3 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆828May 17, 2025Updated 8 months ago
- The Chemical Data Processing Toolkit☆112Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Feb 5, 2026Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆294Dec 9, 2025Updated 2 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆57Nov 5, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- a molecular descriptor calculator☆458Feb 7, 2024Updated 2 years ago
- A python package for chemical space visualization.☆150Dec 17, 2024Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 5 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Feb 15, 2025Updated last year
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆212Updated this week
- Make a bunch of molecules☆97Nov 22, 2024Updated last year
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆281Jan 4, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆754Jan 30, 2026Updated 2 weeks ago
- Molecular Processing Made Easy.☆528Jun 10, 2024Updated last year
- A Library for Gaussian Processes in Chemistry☆249Oct 11, 2024Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- A collection of QM data for training potential functions☆189Feb 18, 2025Updated 11 months ago