PARODBE / comptox_analysisLinks
☆18Updated 9 months ago
Alternatives and similar repositories for comptox_analysis
Users that are interested in comptox_analysis are comparing it to the libraries listed below
Sorting:
- Mordred port in cpp☆49Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 8 months ago
- ☆34Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆46Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- ☆28Updated last year
- ☆37Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- Practical Cheminformatics Blog Posts☆61Updated 2 weeks ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- Code Space of SynLlama☆19Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆55Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- ☆21Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 4 months ago
- ☆16Updated 11 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated 2 weeks ago
- ☆28Updated last month
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- ☆23Updated 10 months ago
- Molecular Library Toolbox☆58Updated 2 weeks ago