☆22Jul 25, 2024Updated last year
Alternatives and similar repositories for fsscore
Users that are interested in fsscore are comparing it to the libraries listed below
Sorting:
- Predicting molecular structure from multimodal spectroscopic data☆19Mar 9, 2026Updated last week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆21Dec 17, 2025Updated 3 months ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 7 months ago
- ☆13Oct 9, 2024Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.☆42Jul 29, 2024Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Sep 4, 2023Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 10 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- ☆31Nov 15, 2022Updated 3 years ago
- Chemprop benchmarking scripts and data for v1☆31Jun 4, 2024Updated last year
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling☆11Feb 28, 2023Updated 3 years ago
- Computer-aided synthesis planning☆47Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated 8 months ago
- ☆15Jan 22, 2023Updated 3 years ago
- ☆20Jul 3, 2024Updated last year
- Direct-to-SVG small molecule drawer.☆31Feb 17, 2025Updated last year
- ☆13May 21, 2023Updated 2 years ago
- SMARTS sanitization☆32Mar 2, 2026Updated 2 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆72Jun 10, 2025Updated 9 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Package for Retrosynthetic Planning☆188Mar 12, 2026Updated last week
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- A fragment-based molecular assembly toolkit☆43Updated this week
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- ☆38Oct 10, 2025Updated 5 months ago
- A novel template-free retrosynthesizer that can generate diverse sets of reactants for a desired product via discrete conditional variati…☆15Aug 7, 2022Updated 3 years ago
- ☆24Nov 24, 2024Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆13May 16, 2025Updated 10 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year