molecular-descriptors

There are 19 repositories under molecular-descriptors topic.

  • ecrl/padelpy

    A Python wrapper for PaDEL-Descriptor software

    Language:Python19053335

  • nanxstats/Rcpi

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

    Language:R3742012

  • grisoniFr/whales_descriptors

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

    Language:Python262015

  • silicos-it/qed

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

    Language:Python14436

  • patonlab/molcomplex

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

    Language:Roff13302

  • licheng-xu-echo/SPMS

    A Molecular Stereostructure Descriptor based on Spherical Projection

    Language:Jupyter Notebook12106

  • ecrl/alvadescpy

    A Python wrapper for alvaDesc software

    Language:Python9203
  • AutoPaDELPy

    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:Python5132

  • lorenzopallante/VirtuousUmami

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

    Language:Python4101

  • santuchal/molecule_descriptors_and_fingerprint

    SMILE to Descriptors and Fingerprint Generators

    Language:Python3100

  • UnixJunkie/pychem

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

    Language:Python2101

  • filipsPL/tox24challenge

    Dataset used in Tox24 challenge

    110

  • 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:Python1101

  • 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:Python1200

  • linc-ufpa-br/structure-analysis-BBB

    Calculation of peptide molecular descriptors.

    Language:Python1101

  • denoptim-project/catalyst_evaluator

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

    Language:Jupyter Notebook0110

  • glezdiazh/MCDCALC

    MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

    Language:Java0301

  • Sciencealone/padel_robust

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

    Language:Python0100

  • YuHamakawa/Conformation-Importance-ML-Models

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

    Language:Python