An integrated Python package for molecular descriptor generation, data processing, model training, and hyper-parameter optimization.
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Jan 14, 2024 - Python
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molecular-descriptor
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MARS, Molecular Assembling and Representation Suite, is a program for general purpose computer aided molecular design. This program uses an integer arry data structure to store the information of atom type, atom connectivity, and bond order of a molecule. There are also subroutines that can be used to modify the data structure in order to genera…
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Jun 15, 2021 - C++
(archived) A simple chemical structure graph modeling, drawing and analysis toolkit
graph-algorithms
cheminformatics
drug-discovery
maximum-common-subgraph
molecular-modeling
molecular-descriptor
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Aug 29, 2020 - Python
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.
python
machine-learning
cheminformatics
supervised-learning
maccs
molecular-descriptor
thesis-project
molecular-descriptors
krr
vapour-pressure
maccs-fingerprint
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May 21, 2024 - Python
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