Metadata-Version: 2.1
Name: qmdesc
Version: 1.0.6
Summary: A qm descriptor prediction package
Home-page: https://github.com/yanfeiguan/qmdesc
Author: Yanfei Guan
Author-email: yanfeig@mit.edu
License: MIT
Description: # qmdesc
        
        [![GitHub license](https://img.shields.io/github/license/yanfeiguan/qmdesc)](https://github.com/yanfeiguan/qmdesc/blob/master/LICENSE)
        [![Documentation Status](https://readthedocs.org/projects/qmdesc/badge/?version=latest)](https://qmdesc.readthedocs.io/en/latest/?badge=latest)
        [![PyPI version](https://badge.fury.io/py/qmdesc.svg)](https://badge.fury.io/py/qmdesc)
        
        
        A trained multitask constraint message passing neural networks 
        for QM atomic/bond property predictions as described in the paper 
        [Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors](https://doi.org/10.26434/chemrxiv.12907316.v1).
        
        QM descriptors under B3LYP/def2svp level of theory that can be predicted with this model:
        1. Hirshfeld partial charge
        2. Neucleuphilic Fukui indices
        3. Electrophilic Fukui indices
        4. NMR shielding constants
        5. Bond lengths
        6. Bond orders
        
        **Documentation:** Documentation of qmdesc is available at https://qmdesc.readthedocs.io/en/latest/index.html.
        
        ## Requirements
        
        * RDKit
        
        ### Installation
        For all installations, we recommend using conda to get the necessary rdkit dependency:
        ```console
        conda install -c rdkit rdkit
        pip install qmdesc
        ```
        
        Or from envrioment.yml 
        ```console
        conda create --name qmdesc --file environment.yml
        ```
        
Keywords: chemistry,machine learning,QM descriptors
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
