kochgroup / intro_pharma_ai
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
☆147Updated 8 months ago
Alternatives and similar repositories for intro_pharma_ai
Users that are interested in intro_pharma_ai are comparing it to the libraries listed below
Sorting:
- Some useful RDKit functions☆173Updated last week
- ai_in_chemistry_workshop☆77Updated 7 months ago
- Implementations of different GNNs from scratch for chemists☆113Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆185Updated this week
- A Python package for processing molecules with RDKit in scikit-learn☆191Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆182Updated this week
- Scoring of shape and ESP similarity with RDKit☆215Updated last month
- A python package for chemical space visualization.☆141Updated 4 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Python for chemoinformatics☆111Updated 4 years ago
- ☆86Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆64Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago
- De Novo Drug Design with RNNs and Transformers☆140Updated 5 months ago
- QSARtuna: QSAR model building with the optuna framework☆122Updated 6 months ago
- ☆162Updated 3 years ago
- ☆91Updated 3 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆148Updated last week
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- ☆200Updated 8 months ago
- Plausibility checks for generated molecule poses.☆278Updated this week
- active learning for accelerated high-throughput virtual screening☆182Updated 10 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆174Updated 9 months ago
- CReM: chemically reasonable mutations framework☆231Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated last month
- ☆79Updated 8 months ago
- Compilation of chemoinformatics and machine learning techniques☆57Updated last year
- Official repository for the Deep Docking protocol☆119Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago