Useful functions for working with small molecules
☆57Feb 15, 2026Updated 2 weeks ago
Alternatives and similar repositories for chemfunc
Users that are interested in chemfunc are comparing it to the libraries listed below
Sorting:
- Combinatorial antibiotic generation☆195Jan 13, 2026Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆270Feb 22, 2026Updated last week
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 9 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆23Dec 15, 2025Updated 2 months ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- ☆14Feb 20, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020☆16Dec 26, 2021Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Feb 15, 2025Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆76Oct 23, 2023Updated 2 years ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the UniProt protein database.☆19Dec 21, 2025Updated 2 months ago
- ☆21Jul 25, 2024Updated last year
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- Graph neural network for predicting NMR chemical shifts☆54May 6, 2022Updated 3 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 …☆32Dec 21, 2025Updated 2 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- Search/browse interface and APIs for the Open Reaction Database☆23Feb 17, 2026Updated 2 weeks ago
- 🤖 MetaboT 🍵 is an AI system that accelerates mass spectrometry-based metabolomics data mining.☆25Sep 8, 2025Updated 5 months ago
- Robust Molecular Structure Recognition with Image-to-Graph Generation☆269Jan 9, 2025Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- a multi-property optimization method.☆32Dec 10, 2024Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- Molecular bloom filter tool☆128Aug 19, 2025Updated 6 months ago
- A single model for all your molecular design tasks☆169Sep 17, 2025Updated 5 months ago
- The source code for "MG-BERT: Multi-Graph Augmented BERT for Masked Language Modeling" paper (NAACL 2021, TextGraphs-15).☆12Jun 11, 2021Updated 4 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated this week
- This package is archived and further developed under the name RFSurrogates. In this R-package functions are provided to select important …☆11Jul 27, 2023Updated 2 years ago
- Lipid identification software for discovery LC-MS/MS☆12Mar 29, 2019Updated 6 years ago
- Python tool for generate fingerprints of a molecule☆85Jun 27, 2025Updated 8 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆225Jan 20, 2026Updated last month
- ☆95Dec 19, 2022Updated 3 years ago
- CReM: chemically reasonable mutations framework☆261Dec 16, 2025Updated 2 months ago
- Python package for the ASKCOS platform for prediction of chemical reactivity☆22Feb 24, 2022Updated 4 years ago