Another Molecular String Representation
☆10Apr 21, 2026Updated 2 weeks ago
Alternatives and similar repositories for amsr
Users that are interested in amsr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Synthesis generative model☆47Apr 24, 2025Updated last year
- LillyMol Public Code☆17Apr 29, 2026Updated last week
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years 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
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆22May 8, 2021Updated 4 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆15Mar 20, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- ☆15Jun 18, 2024Updated last year
- Target prediction☆14May 8, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- K-means clustering☆22Sep 7, 2021Updated 4 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 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.
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 5 months ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling☆11Feb 28, 2023Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- ☆13Aug 5, 2025Updated 9 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Simple User-Friendly Reaction Format☆19Oct 22, 2024Updated last year
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- ☆69May 11, 2022Updated 3 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 3 years ago