jku-vds-lab / projection-space-explorerView external linksLinks
☆44Aug 7, 2024Updated last year
Alternatives and similar repositories for projection-space-explorer
Users that are interested in projection-space-explorer are comparing it to the libraries listed below
Sorting:
- 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
- ☆13Nov 29, 2024Updated last year
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Apr 22, 2021Updated 4 years ago
- ☆54Jan 17, 2026Updated 3 weeks ago
- ☆14Oct 16, 2022Updated 3 years ago
- A collection of IPython Notebooks on chemoinformatics☆13Mar 29, 2016Updated 9 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Jan 28, 2024Updated 2 years ago
- Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.☆14May 29, 2019Updated 6 years ago
- A selection of short scripts for analyzing microbial genomes☆14Jun 26, 2018Updated 7 years ago
- ☆20May 28, 2025Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Updated this week
- ☆19Dec 17, 2025Updated last month
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- ☆20Jan 31, 2021Updated 5 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- Official code for the paper "A Good Feature Extractor Is All You Need for Weakly Supervised Pathology Slide Classification"☆18Aug 17, 2024Updated last year
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- ☆16Oct 28, 2019Updated 6 years ago
- Data from the COVID Moonshot project☆20Nov 9, 2023Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18May 3, 2021Updated 4 years ago
- AI4Green is an Electronic Laboratory Notebook which combines data storage and sharing while promoting green and sustainable chemistry.☆27Oct 28, 2025Updated 3 months ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆50Aug 1, 2022Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆63Updated this week
- ☆27Feb 12, 2025Updated last year
- LoQI: Low Energy QM Informed Conformer Generation☆48Nov 5, 2025Updated 3 months ago
- ☆61Aug 2, 2024Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55May 3, 2024Updated last year
- ☆25Mar 11, 2022Updated 3 years ago
- ☆35Jul 10, 2025Updated 7 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago