Clone of ChemoPy package with depracation errors fixed.
☆10Aug 18, 2018Updated 8 years ago
Alternatives and similar repositories for chemopy
Users that are interested in chemopy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Jan 21, 2025Updated last year
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 5 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 months ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆22Mar 28, 2025Updated last year
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 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.
- Molecular Descriptors with Actively Identified Subsets☆18Aug 25, 2025Updated last year
- DCEKit (Data Chemical Engineering toolKit)☆76Updated this week
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Educational Notes on Molecular Modeling☆14Nov 19, 2020Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆15Oct 4, 2021Updated 5 years ago
- Mordred port in cpp☆59Aug 26, 2026Updated last month
- 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.
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 5 months ago
- rdkit scripts making life easier☆80Sep 23, 2026Updated 3 weeks ago
- MOlecule fRagmenTAtion fRamework☆36Oct 9, 2026Updated last week
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated 2 years ago
- ☆14May 9, 2024Updated 2 years ago
- biostat final exam data and code☆10Jun 12, 2020Updated 6 years ago
- Quantum-mechanical molecular representations☆32Jun 19, 2026Updated 3 months 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.
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- ☆15Jan 5, 2026Updated 9 months ago
- ☆14Apr 12, 2026Updated 6 months ago
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 3 months ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆191Sep 18, 2023Updated 3 years ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆19Jan 31, 2016Updated 10 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 5 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- Julia's HPC command for automatic feature/model selection using all-subset-regression approaches☆18Sep 29, 2026Updated 2 weeks ago
- ET-Tox☆13Oct 4, 2024Updated 2 years ago
- Community-contributed extensions to the Chemprop machine learning package☆21Oct 6, 2026Updated last week
- ☆10Feb 3, 2025Updated last year
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago