A Python package for calculating molecular features
☆239Sep 2, 2026Updated last month
Alternatives and similar repositories for morfeus
Users that are interested in morfeus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Sep 26, 2026Updated 3 weeks ago
- automated reaction profile generation☆215Mar 10, 2026Updated 7 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆28Sep 26, 2026Updated 3 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆64Oct 2, 2026Updated 2 weeks ago
- Interactive molecule viewer for 2D structures☆259Dec 27, 2025Updated 9 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆356Jun 16, 2026Updated 4 months ago
- Enable cheminformatics and quantum chemistry☆82Sep 14, 2026Updated last month
- add-on to plotly which show molecule images on mouseover!☆267Sep 18, 2026Updated last month
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆133Jan 14, 2026Updated 9 months ago
- A Fast Chemical Graph Generator☆101Mar 5, 2026Updated 7 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆134Sep 28, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Oct 13, 2026Updated last week
- A python package for efficient conformer sampling for transition states☆31Oct 13, 2026Updated last week
- Semiempirical Extended Tight-Binding Program Package☆869Oct 8, 2026Updated last week
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆178Oct 11, 2026Updated last week
- Molecular Library Toolbox☆69Apr 27, 2026Updated 5 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆84Jun 1, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated 2 weeks ago
- a molecular descriptor calculator☆484Feb 7, 2024Updated 2 years ago
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- ☆10Jun 20, 2024Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆137Aug 13, 2024Updated 2 years ago
- A python package for chemical space visualization.☆156Aug 20, 2026Updated 2 months ago
- ☆25Dec 17, 2025Updated 10 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Some useful RDKit functions☆241Updated this week
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆249Updated this week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆865May 17, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆103Sep 3, 2026Updated last month