Discovering telomerase inhibitors with machine learning.
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Updated
May 18, 2024 - Jupyter Notebook
Discovering telomerase inhibitors with machine learning.
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
The official sources for the RDKit library
Plugin to show molecule images on mouseover using RDKit and Altair
Utility library to query functional group properties in molecules.
CoAler = Core Aligner (Multi-Alignment of Molecules)
MolDrug is a python package for drug-oriented optimization on the chemical space
chemical viewer
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
MolEnc: a molecular encoder using rdkit and OCaml.
polyGNN is a Python library to automate ML model training for polymer informatics.
A Comprehensive Tool for Drug Property and Likeness Prediction.
Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents).
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
Very incomplete right now, pretrained ARGVAET system for generating, classifying, and predicting the properties of molecules. I couldn't upload the dataset or checkpoints due to size constraints.
An exploration of the state of the art in the application of data science to quantum chemistry.
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