GitHub topics: molecular-descriptors

Repositories

ecrl/padelpy

A Python wrapper for PaDEL-Descriptor software

Language: Python - Size: 19.5 MB - Last synced at: 17 days ago - Pushed at: over 1 year ago - Stars: 194 - Forks: 36

BenWF2004/BBB-Permeability-ML-Prediction

This repository contains a machine learning pipeline for predicting blood-brain barrier (BBB) permeability of molecules based on their molecular representations. Includes: Data Preprocessing, Model Training & Evaluation, and Prediction Scripts.

Language: Python - Size: 756 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

HariPasapuleti/Web_Apps

This web app predicts the solubility (LogS) of molecules based on their SMILES representation. It calculates key molecular descriptors and uses a machine learning model to make accurate solubility predictions.

Language: Python - Size: 328 KB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

ecrl/alvadescpy

A Python wrapper for alvaDesc software

Language: Python - Size: 23.4 KB - Last synced at: 15 days ago - Pushed at: 6 months ago - Stars: 10 - Forks: 4

patonlab/molcomplex

Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

Language: Roff - Size: 69.7 MB - Last synced at: 7 days ago - Pushed at: 8 months ago - Stars: 14 - Forks: 2

YuHamakawa/Conformation-Importance-ML-Models

Official repository for the paper "Understanding Conformation Importance in Data-driven Property Prediction Models"

Language: Python - Size: 124 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

nanxstats/Rcpi

💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery

Language: R - Size: 11 MB - Last synced at: 3 days ago - Pushed at: 7 months ago - Stars: 37 - Forks: 12

kamilpytlak/MoleculaPy

👨‍🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

Language: Python - Size: 307 KB - Last synced at: 26 days ago - Pushed at: 8 months ago - Stars: 1 - Forks: 1

denoptim-project/catalyst_evaluator

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

Language: Jupyter Notebook - Size: 6.18 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 0 - Forks: 0

filipsPL/tox24challenge

Dataset used in Tox24 challenge

Size: 2.56 MB - Last synced at: about 2 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 0

kuulia/BESPE-MACCS

A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.

Language: Python - Size: 2.68 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0

Sciencealone/padel_robust

PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software

Language: Python - Size: 19.4 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0

licheng-xu-echo/SPMS

A Molecular Stereostructure Descriptor based on Spherical Projection

Language: Jupyter Notebook - Size: 36.3 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 5

kuulia/CODE

Part of Bachelor's Thesis: Feature engineering for machine learning predictions in atmospheric science. Main code for generating molecular descriptors and training Kernel Ridge Regression ML-model and testing.

Language: Python - Size: 48.5 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

grisoniFr/whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

Language: Python - Size: 55.7 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 26 - Forks: 14

santuchal/molecule_descriptors_and_fingerprint

SMILE to Descriptors and Fingerprint Generators

Language: Python - Size: 16.6 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

lorenzopallante/VirtuousUmami

Repository of the VirtuousUmami tool able to predict the umami taste of a query compound from its molecular structure

Language: Python - Size: 22.5 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 1

brendaferrari/AutoPaDELPy

AutoPaDELPy provides an automated user interface for PaDELPy software. It was created to provide a more friendly interaction with the software for the final user.

Language: Python - Size: 156 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 1