wenhao-gao / askcos_synthesizabilityView external linksLinks
☆28Sep 30, 2022Updated 3 years ago
Alternatives and similar repositories for askcos_synthesizability
Users that are interested in askcos_synthesizability are comparing it to the libraries listed below
Sorting:
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Apr 13, 2021Updated 4 years ago
- Obsolete codebase, please do not use.☆35Jan 3, 2023Updated 3 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 4 years ago
- ☆16Dec 2, 2025Updated 2 months ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Python toolkit for resolving chemical schematic diagrams.☆43Apr 4, 2020Updated 5 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- ☆12May 21, 2024Updated last year
- Predicting PROTAC protein degradation activity via machine learning.☆15Sep 17, 2025Updated 5 months ago
- A Python tool for parsing and analyzing electron density maps data available from the worldwide Protein Data Bank☆12Sep 28, 2023Updated 2 years ago
- ☆13Oct 6, 2024Updated last year
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆15Jan 24, 2026Updated 3 weeks ago
- research the 2019-nCov and design the inhibitors with AI☆14Jun 6, 2022Updated 3 years ago
- GTM (Generative Topographic Mapping)☆16Jul 15, 2019Updated 6 years ago
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆144Jan 29, 2026Updated 2 weeks ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 7 years ago
- ☆17Sep 30, 2025Updated 4 months ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago