Another Molecular String Representation
☆10Feb 14, 2026Updated 2 weeks ago
Alternatives and similar repositories for amsr
Users that are interested in amsr are comparing it to the libraries listed below
Sorting:
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 10 months ago
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 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
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 2 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- ☆13Aug 5, 2025Updated 7 months ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13May 30, 2021Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 3 months ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 3 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
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 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
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Physico-chemical and biological property prediction for small molecules☆13May 3, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years 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
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling☆11Feb 28, 2023Updated 3 years ago