skchem.data.downloaders package¶

Submodules¶

skchem.data.downloaders.base module¶

class skchem.data.downloaders.base.Downloader[source]¶

Bases: object

classmethod download(directory=None)[source]¶

filenames = []¶

classmethod fill_subparser(subparser)[source]¶

urls = []¶

skchem.data.downloaders.bradley_open_mp module¶

class skchem.data.downloaders.bradley_open_mp.BradleyOpenMPDownloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['bradley_melting_point_dataset.xlsx']¶

urls = ['https://ndownloader.figshare.com/files/1503990']¶

skchem.data.downloaders.bursi_ames module¶

class skchem.data.downloaders.bursi_ames.BursiAmesDownloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['cas_4337.zip']¶

urls = ['http://cheminformatics.org/datasets/bursi/cas_4337.zip']¶

skchem.data.downloaders.diversity module¶

# file title

Description

class skchem.data.downloaders.diversity.DiversityDownloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['structures.sdf']¶

urls = ['https://wiki.nci.nih.gov/download/attachments/160989212/Div3_2DStructures_Oct2014.sdf']¶

skchem.data.downloaders.muller_ames module¶

class skchem.data.downloaders.muller_ames.MullerAmesDownloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['ci900161g_si_001.zip']¶

urls = ['https://ndownloader.figshare.com/files/4523278']¶

skchem.data.downloaders.nmrshiftdb2 module¶

class skchem.data.downloaders.nmrshiftdb2.NMRShiftDB2Downloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['nmrshiftdb2.sdf']¶

urls = ['https://sourceforge.net/p/nmrshiftdb2/code/HEAD/tree/trunk/snapshots/nmrshiftdb2withsignals.sd?format=raw']¶

skchem.data.downloaders.physprop module¶

class skchem.data.downloaders.physprop.PhysPropDownloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['phys_sdf.zip', 'phys_txt.zip']¶

urls = ['http://esc.syrres.com/interkow/Download/phys_sdf.zip', 'http://esc.syrres.com/interkow/Download/phys_txt.zip']¶

skchem.data.downloaders.tox21 module¶

class skchem.data.downloaders.tox21.Tox21Downloader[source]¶

Bases: skchem.data.downloaders.base.Downloader

filenames = ['train.sdf.zip', 'valid.sdf.zip', 'test.sdf.zip', 'test.txt']¶

urls = ['https://tripod.nih.gov/tox21/challenge/download?id=tox21_10k_data_allsdf', 'https://tripod.nih.gov/tox21/challenge/download?id=tox21_10k_challenge_testsdf', 'https://tripod.nih.gov/tox21/challenge/download?id=tox21_10k_challenge_scoresdf', 'https://tripod.nih.gov/tox21/challenge/download?id=tox21_10k_challenge_scoretxt']¶

Module contents¶