Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
☆44May 13, 2025Updated last year
Alternatives and similar repositories for linchemin
Users that are interested in linchemin 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
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆98Apr 13, 2026Updated 3 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆56Jul 23, 2025Updated 11 months ago
- ☆23Jul 25, 2024Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 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.
- ☆18Apr 24, 2025Updated last year
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated last year
- Computer-aided synthesis planning☆56Jul 12, 2026Updated last week
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Accelerating Bayesian reaction optimization with limited data☆13Aug 5, 2023Updated 2 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 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
- Converts clipboard content to smiles and much more☆66Jun 6, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆24Dec 17, 2025Updated 7 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆80Mar 16, 2026Updated 4 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- ☆15Apr 14, 2023Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 5 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- SMARTS sanitization☆33Mar 2, 2026Updated 4 months ago
- ☆15Jan 21, 2025Updated last year
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆86Mar 26, 2022Updated 4 years ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆63Mar 7, 2023Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆29Jan 16, 2026Updated 6 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jul 11, 2026Updated last week
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 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.
- GraphRXN☆32May 22, 2023Updated 3 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- ☆17Jul 7, 2024Updated 2 years ago