OCEAN - Optimized Cross rEActivity estimatioN
☆12Apr 29, 2020Updated 6 years ago
Alternatives and similar repositories for OCEAN
Users that are interested in OCEAN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- A lightweight generic cheminformatics toolkit☆21Apr 14, 2016Updated 10 years ago
- Deprecated, visit chembience/core for further develompment. (A Docker-based, cloudable platform for the development of chemoinformatics-c…☆47May 27, 2026Updated 5 months ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Oct 7, 2023Updated 3 years ago
- Layered Chemical Identifier☆14Jun 12, 2026Updated 4 months ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 9 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- Fast SSE2/SSE3-based code for structural RMSD computation☆13Nov 19, 2012Updated 13 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆18Aug 1, 2026Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- 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.
- Molecular docking with Alchemical Interaction Grids☆33Nov 6, 2025Updated 11 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 13 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 7 years ago
- ChemMine Tools: open source web framework for small molecule analysis☆42Dec 8, 2022Updated 3 years ago
- Simplex representation of molecular structure - a chemoinformatic tool for calculation of simplex descriptors☆15Apr 13, 2023Updated 3 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- Deep Learning package for Python☆25Apr 5, 2018Updated 8 years 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.
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago
- Calculation of interatomic interactions in molecular structures☆93Mar 5, 2026Updated 7 months ago
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated 2 years ago
- DOCK6_Screening_Protocols: Version 6.9 developed and managed by the Rizzo Lab of Stony Brook University☆13Jan 27, 2023Updated 3 years ago
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 7 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆16Jul 19, 2015Updated 11 years ago
- This repo contains the codes to run solvation free energy prediction.☆13May 1, 2022Updated 4 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Utilities for working with the RDKit☆21Sep 5, 2016Updated 10 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 8 years ago
- MM/PBSA binding free energy calculation☆22May 31, 2024Updated 2 years ago
- Chemoinformatics tool for ligand-based virtual screening☆19Jan 11, 2023Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 6 years ago
- An experimental package for deep learning for molecular docking☆22Mar 21, 2020Updated 6 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago