Metadata-Version: 1.0
Name: mordred
Version: 0.3.1
Summary: molecular descriptor calculator
Home-page: https://github.com/mordred-descriptor/mordred
Author: Hirotomo Moriwaki
Author-email: philopon.dependence@gmail.com
License: BSD3
Description: mordred
        =======
        molecular descriptor calculator.
        
        .. image:: https://travis-ci.org/mordred-descriptor/mordred.svg?branch=master
            :target: https://travis-ci.org/mordred-descriptor/mordred
        
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            :target: https://ci.appveyor.com/project/philopon/mordred/branch/master
            
        .. image:: https://coveralls.io/repos/github/mordred-descriptor/mordred/badge.svg?branch=master
            :target: https://coveralls.io/github/mordred-descriptor/mordred?branch=master 
        
        .. image:: https://codeclimate.com/github/mordred-descriptor/mordred/badges/gpa.svg
           :target: https://codeclimate.com/github/mordred-descriptor/mordred
           :alt: Code Climate
        
        .. image:: https://anaconda.org/mordred-descriptor/mordred/badges/version.svg
            :target: https://anaconda.org/mordred-descriptor/mordred
            
        .. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.61242.svg
           :target: https://doi.org/10.5281/zenodo.61242
        
        Installation
        ------------
        
        conda(recommended)
        ~~~~~~~~~~~~~~~~~~
        #. install conda
        
               -  `miniconda <http://conda.pydata.org/miniconda.html>`__
               -  `anaconda <https://www.continuum.io/why-anaconda>`__
        
        #. install mordred
        
               .. code:: console
        
                   $ conda install -c rdkit -c mordred-descriptor mordred
        
        pip
        ~~~
        
        #. install `rdkit <http://www.rdkit.org/>`__ python package
        #. install mordred
        
               .. code:: console
        
                   $ pip install git+https://github.com/mordred-descriptor/mordred
        
        examples
        --------
        
        as command
        ~~~~~~~~~~
        
        .. code:: console
        
            usage: python -m mordred [-h] [--version] [-t {auto,sdf,mol,smi}] [-o OUTPUT]
                                     [-p PROCESSES] [-q] [-s] [-d DESC] [-3] [-v]
                                     INPUT [INPUT ...]
        
            positional arguments:
              INPUT
        
            optional arguments:
              -h, --help            show this help message and exit
              --version             input molecular file
              -t {auto,sdf,mol,smi}, --type {auto,sdf,mol,smi}
                                    input filetype (default: auto)
              -o OUTPUT, --output OUTPUT
                                    output file path (default: stdout)
              -p PROCESSES, --processes PROCESSES
                                    number of processes (default: number of logical
                                    processors)
              -q, --quiet           hide progress bar
              -s, --stream          stream read
              -d DESC, --descriptor DESC
                                    descriptors to calculate (default: all)
              -3, --3D              use 3D descriptors (require sdf or mol file)
              -v, --verbosity       verbosity
        
            descriptors: ABCIndex AcidBase AdjacencyMatrix Aromatic AtomCount
            Autocorrelation BalabanJ BaryszMatrix BCUT BertzCT BondCount CarbonTypes Chi
            Constitutional CPSA DetourMatrix DistanceMatrix EccentricConnectivityIndex
            EState ExtendedTopochemicalAtom FragmentComplexity Framework GeometricalIndex
            GravitationalIndex HydrogenBond InformationContent KappaShapeIndex Lipinski
            McGowanVolume MoeType MolecularDistanceEdge MolecularId MomentOfInertia MoRSE
            PathCount Polarizability RingCount RotatableBond SLogP TopologicalCharge
            TopologicalIndex TopoPSA VdwVolumeABC VertexAdjacencyInformation WalkCount
            Weight WienerIndex ZagrebIndex
        
        as library
        ^^^^^^^^^^
        
        .. code:: python
        
            >>> from rdkit import Chem
            >>> from mordred import Calculator, descriptors
        
            # create descriptor calculator with all descriptors
            >>> calc = Calculator(descriptors, ignore_3D=True)
        
            >>> len(calc.descriptors)
            1612
        
            # calculate single molecule
            >>> mol = Chem.MolFromSmiles('c1ccccc1')
            >>> calc(mol)[:3]
            [4.242640687119286, 3.9999999999999996, 0]
        
            # calculate multiple molecule
            >>> mols = [Chem.MolFromSmiles(smi) for smi in ['c1ccccc1Cl', 'c1ccccc1O', 'c1ccccc1N']]
        
            # as pandas
            >>> df = calc.pandas(mols)
            >>> df['SLogP']
            0    2.3400
            1    1.3922
            2    1.2688
            Name: SLogP, dtype: float64
        
        Documentation
        -------------
        
        -  `master <http://mordred-descriptor.github.io/documentation/master>`__
        
        -  `v0.3.0 <http://mordred-descriptor.github.io/documentation/v0.3.0>`__
        -  `v0.2.1 <http://mordred-descriptor.github.io/documentation/v0.2.1>`__
        -  `v0.2.0 <http://mordred-descriptor.github.io/documentation/v0.2.0>`__
        -  `v0.1.0 <http://mordred-descriptor.github.io/documentation/v0.1.0>`__
        
        
Keywords: QSAR chemoinformatics
Platform: any
