kochgroup / intro_pharma_aiLinks
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
☆155Updated 3 weeks 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:
- ai_in_chemistry_workshop☆78Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆206Updated this week
- A python package for chemical space visualization.☆148Updated 9 months ago
- Python for chemoinformatics☆114Updated 4 years ago
- Some useful RDKit functions☆203Updated 2 weeks ago
- Implementations of different GNNs from scratch for chemists☆149Updated 3 weeks ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 10 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆85Updated 4 months ago
- CheMeleon Descriptor-based Foundation Model☆90Updated 2 weeks ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆166Updated 2 weeks ago
- Creating machine learning algorithms from scratch☆18Updated 5 months ago
- ☆95Updated last year
- Compilation of chemoinformatics and machine learning techniques☆59Updated 2 months ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆77Updated last week
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- Resources, Code, and Other things I use to teach Cheminformatics.☆168Updated 9 months ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- ☆88Updated last year
- QSARtuna: QSAR model building with the optuna framework☆138Updated 11 months ago
- A foundational package for molecular predictive modelling☆95Updated 11 months ago
- ☆58Updated 6 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- rdkit scripts making life easier☆73Updated this week