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

class skchem.data.downloaders.DiversityDownloader[source]

Bases: skchem.data.downloaders.base.Downloader

filenames = ['structures.sdf']
urls = ['https://wiki.nci.nih.gov/download/attachments/160989212/Div3_2DStructures_Oct2014.sdf']
class skchem.data.downloaders.ChEMBLDownloader[source]

Bases: skchem.data.downloaders.base.Downloader

filenames = ['chembl_raw.h5']
urls = []
class skchem.data.downloaders.BursiAmesDownloader[source]

Bases: skchem.data.downloaders.base.Downloader

filenames = ['cas_4337.zip']
urls = ['http://cheminformatics.org/datasets/bursi/cas_4337.zip']
class skchem.data.downloaders.MullerAmesDownloader[source]

Bases: skchem.data.downloaders.base.Downloader

filenames = ['ci900161g_si_001.zip']
urls = ['https://ndownloader.figshare.com/files/4523278']
class skchem.data.downloaders.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']
class skchem.data.downloaders.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']
class skchem.data.downloaders.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']
class skchem.data.downloaders.BradleyOpenMPDownloader[source]

Bases: skchem.data.downloaders.base.Downloader

filenames = ['bradley_melting_point_dataset.xlsx']
urls = ['https://ndownloader.figshare.com/files/1503990']