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: 16 days ago - Pushed: 16 days ago - Stars: 0 - Forks: 0

nanxstats/Rcpi

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

Language: R - Size: 10.3 MB - Last synced: 27 days ago - Pushed: 27 days ago - Stars: 35 - Forks: 12

Sciencealone/padel_robust

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

Language: Python - Size: 19.4 MB - Last synced: 29 days ago - Pushed: 29 days ago - Stars: 0 - Forks: 0

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: 263 KB - Last synced: about 8 hours ago - Pushed: about 1 month ago - Stars: 0 - Forks: 1

ecrl/padelpy

A Python wrapper for PaDEL-Descriptor software

Language: Python - Size: 19.5 MB - Last synced: about 1 month ago - Pushed: 7 months ago - Stars: 165 - Forks: 32

patonlab/molcomplex

Language: Roff - Size: 67.2 MB - Last synced: about 2 months ago - Pushed: 3 months ago - Stars: 2 - Forks: 0

ecrl/alvadescpy

A Python wrapper for alvaDesc software

Language: Python - Size: 21.5 KB - Last synced: 7 days ago - Pushed: 10 months ago - Stars: 8 - Forks: 3

licheng-xu-echo/SPMS

A Molecular Stereostructure Descriptor based on Spherical Projection

Language: Jupyter Notebook - Size: 36.3 MB - Last synced: 3 months ago - Pushed: 3 months 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: 4 months ago - Pushed: 4 months 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: 8 months ago - Pushed: almost 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: 2 months ago - Pushed: 9 months 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: 9 months ago - Pushed: about 1 year 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: 10 months ago - Pushed: 10 months ago - Stars: 4 - Forks: 1

glezdiazh/MCDCALC

MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

Language: Java - Size: 21.5 MB - Last synced: 3 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 1

silicos-it/qed

The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit

Language: Python - Size: 135 KB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 8 - Forks: 6

linc-ufpa-br/structure-analysis-BBB

Calculation of peptide molecular descriptors.

Language: Python - Size: 1.3 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 1 - Forks: 1

UnixJunkie/pychem

backup copy of https://code.google.com/archive/p/pychem/downloads

Language: Python - Size: 3.52 MB - Last synced: about 1 year ago - Pushed: about 4 years ago - Stars: 2 - Forks: 1