Implementation of SCINS
☆15Nov 6, 2024Updated last year
Alternatives and similar repositories for SCINS
Users that are interested in SCINS are comparing it to the libraries listed below
Sorting:
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- ☆12Jul 5, 2024Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Feb 25, 2026Updated 3 weeks ago
- MetaboLights is a database for Metabolomics experiments and derived information. The database is cross-species, cross-technique and cover…☆23Mar 5, 2026Updated 2 weeks ago
- ☆29Jul 28, 2023Updated 2 years ago
- ☆14Dec 31, 2024Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Binary classifier to identify scientific publications reporting pharmacokinetic parameters estimated in vivo☆21Jan 21, 2024Updated 2 years ago
- ☆46Dec 30, 2025Updated 2 months ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆86Feb 9, 2026Updated last month
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jun 2, 2023Updated 2 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- [JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison☆28Dec 27, 2025Updated 2 months ago
- A Light-Weight And Interpretable Molecular Docking Model☆25Oct 23, 2024Updated last year
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆28Mar 14, 2026Updated last week
- Python rich client for visual protein Sequence to Structure Analysis☆19Mar 13, 2026Updated last week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆16Feb 12, 2026Updated last month
- A simple X11 molecular viewer☆22Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- GPU-Accelerated Cosine Similarity for Tandem Mass Spectrometry☆18Nov 4, 2025Updated 4 months ago
- A package for calling DEL selections and running data analysis on the results☆14Feb 27, 2026Updated 3 weeks ago
- Computer-aided synthesis planning☆47Updated this week
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆21Aug 30, 2025Updated 6 months ago
- Multi_CycGT: A DL-Based Multimodal Model for Membrane Permeability Prediction of Cyclic Peptides☆19Dec 24, 2024Updated last year
- ☆53Sep 19, 2025Updated 6 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated 11 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆217Updated this week
- ☆12Oct 21, 2018Updated 7 years ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Calculation of interatomic interactions in molecular structures☆123Sep 3, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 3 weeks ago
- ☆16Jul 7, 2024Updated last year
- ☆55May 9, 2025Updated 10 months ago