A Python package to compute similarities between molecules and structures
☆32Aug 13, 2020Updated 5 years ago
Alternatives and similar repositories for glosim
Users that are interested in glosim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A rehaul of the glosim code, adding new features and removing many unused ones.☆11Aug 13, 2020Updated 5 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- ☆23May 1, 2023Updated 3 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆16Jul 19, 2015Updated 10 years ago
- Utilities for interacting with PubChem☆17Feb 11, 2015Updated 11 years ago
- Overview of published generative models that produce molecules☆15Jan 16, 2020Updated 6 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years 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.
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Mar 5, 2026Updated 2 months ago
- Another Molecular String Representation☆10May 8, 2026Updated 2 weeks ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- ☆22Jan 25, 2023Updated 3 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ☆15Dec 1, 2016Updated 9 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆285Jan 4, 2026Updated 4 months ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- Automatically exported from code.google.com/p/semanticchemistry☆10Mar 7, 2021Updated 5 years ago
- LimeSoup is a package to parse HTML or XML papers from different publishers.☆20Jan 4, 2021Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Mar 30, 2021Updated 5 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38Apr 20, 2026Updated last month
- ☆17Dec 13, 2020Updated 5 years ago