An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
☆84Jun 1, 2025Updated last year
Alternatives and similar repositories for drfp
Users that are interested in drfp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆214Aug 12, 2021Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆101Sep 16, 2026Updated last week
- 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.
- Action sequence prediction for arbitrary chemical equations☆27Mar 29, 2021Updated 5 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Sep 17, 2020Updated 6 years ago
- Synthesis generative model☆48Apr 24, 2025Updated last year
- Name Reaction Ontology☆49Updated this week
- Extraction of action sequences from experimental procedures☆42Oct 13, 2023Updated 2 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- A Python package for calculating molecular features☆238Sep 2, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 7 years ago
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 5 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆141Aug 5, 2022Updated 4 years ago
- Simple package for fast molecular similarity searches☆184Jul 16, 2026Updated 2 months ago
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated 2 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.
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆64Mar 30, 2026Updated 5 months ago
- A very fast visualization library for large, high-dimensional data sets.☆262Jun 1, 2026Updated 3 months ago
- RXN for biochemical reactions☆77Oct 18, 2022Updated 3 years ago
- automated reaction profile generation☆212Mar 10, 2026Updated 6 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆64Mar 7, 2023Updated 3 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated last year
- Another Molecular String Representation☆11Aug 20, 2026Updated last month
- ☆13May 21, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- ☆117Apr 14, 2018Updated 8 years ago
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago