GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
-
Updated
Jan 7, 2023 - Jupyter Notebook
#
rdkit-chem
Here are 27 public repositories matching this topic...
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
-
Updated
Mar 11, 2023 - Jupyter Notebook
deepwalk transformer rdkit label-prediction link-prediction gcn gcnn node2vec node-classification graph-prediction node2vec-embeddings rdkit-chem pygeometric gcnconv mlp-gcn gnn-xai
-
Updated
Feb 24, 2024 - Jupyter Notebook
Root-mean-square deviation of atomic positions
macos linux cheminformatics cython protein-ligand-docking python3 rdkit-chem protein-binding-pocket protein-receptor-structures docking-programs
-
Updated
Oct 6, 2023 - C
instantiate an RDKit web worker in a React context
-
Updated
Oct 3, 2024 - TypeScript
Streamlit multipage app on rdKit Cheatsheet
-
Updated
Jun 26, 2022 - Python
SMILE to Descriptors and Fingerprint Generators
cheminformatics cli-app rdkit molecular-descriptors rdkit-chem cheminfo cheminformatics-and-compchem
-
Updated
Sep 4, 2023 - Python
X-Mol aims to provide the platform to explore the world of chemistry 🌎. It helps to understand the chemical structure in a better manner by interacting with the 3D chemical structure and also the nomenclature from SMILES 😊. The application also focuses on teaching the rules, examples, resources, test and certification to make base more strong 🏆
-
Updated
Jan 21, 2023 - Python
This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.
-
Updated
Dec 30, 2021 - Jupyter Notebook
A Windows GUI software for performing machine learning (ML) tasks in chemistry.
machine-learning gui chemistry pytorch gui-application educational rdkit organic-chemistry accord-net educational-software pytorch-implementation rdkit-chem torchsharp
-
Updated
Oct 22, 2024 - C#
ExPro aims to provide the platform were the student can learn, explore and test out by interacting related to bio informatics sequencing (Protein)🔬
-
Updated
Jan 20, 2023 - Python
Prediction of LogP from SMILES datasets of chemical molecules
-
Updated
Nov 25, 2023 - Jupyter Notebook
-
Updated
Oct 1, 2022
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
-
Updated
May 8, 2022 - Python
Modeling Organic Chemical Reactions using Machine Learning
-
Updated
Oct 22, 2024 - Jupyter Notebook
This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity_check_rdkit that uses tanimoto coefficeient to screen the libraries against your target structure.
-
Updated
Mar 19, 2024 - Jupyter Notebook
This project trains a Morgan Fingerprint model to predict lipophilicity.
-
Updated
Nov 8, 2024 - Python
This repo holds the code of the competition "Central Nervous System (CNS) drug development: drug screening and optimization".
-
Updated
May 30, 2024 - Python
Search by SMILES of interest and highlight Scaffolds (Rs)
-
Updated
Nov 23, 2024
A graph neural network based on torch geometric for aqueous solubility prediction
-
Updated
Aug 30, 2024 - Jupyter Notebook
Improve this page
Add a description, image, and links to the rdkit-chem topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the rdkit-chem topic, visit your repo's landing page and select "manage topics."