lewisacidic scikit-chem issues

lewisacidic / scikit-chem

A high level cheminformatics package for the Scientific Python stack, built on RDKit.

http://scikit-chem.readthedocs.io/en/latest/index.html

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Help with scikit-chem package

#83 sgujjaABM opened 3 years ago
1
QuickStart guide input files

#82 miquelduranfrigola opened 4 years ago
0
conda installation not working

#81 miquelduranfrigola opened 4 years ago
1
just a contact request

#80 gklambauer opened 4 years ago
0
Atom properties

#79 yuanjames opened 4 years ago
3
m_rank should be a 1-indexed array

#78 jRicciL closed 4 years ago
1
standardizer module and standardizer program have different outputs

#77 SergeyAnufriev closed 6 years ago
1
I got a BEDROC score that is larger than 1

#76 xuzhang5788 closed 6 years ago
1
Type annotations

#75 lewisacidic opened 8 years ago
4
Descriptors: randic molecular profiles

#74 lewisacidic opened 8 years ago
0
Descriptors: Matrix derived

#73 lewisacidic opened 8 years ago
0
Descriptors: molecular properties

#72 lewisacidic opened 8 years ago
0
Descriptors: shape

#71 lewisacidic opened 8 years ago
0
Descriptors: topological

#70 lewisacidic opened 8 years ago
0
Descriptors: spectral

#69 lewisacidic opened 8 years ago
0
Descriptors: MOE type (VSA contribution)

#68 lewisacidic opened 8 years ago
0
Descriptors: Information

#67 lewisacidic opened 8 years ago
0
Descriptors: GETAWAY

#66 lewisacidic opened 8 years ago
0
Descriptors: RDF

#65 lewisacidic opened 8 years ago
0
Descriptors: connectivity

#64 lewisacidic opened 8 years ago
0
Descriptors: Estate

#63 lewisacidic opened 8 years ago
0
Descriptors: WHIM

#62 lewisacidic opened 8 years ago
0
Descriptors: 3D-MoRSE (molecular transforms)

#61 lewisacidic opened 8 years ago
0
Descriptors: constitutional

#60 lewisacidic opened 8 years ago
0
Charge descriptors

#59 lewisacidic closed 8 years ago
1
Descriptors: charge

#58 lewisacidic opened 8 years ago
0
Descriptors: autocorrelation

#57 lewisacidic opened 8 years ago
0
Descriptors

#56 lewisacidic opened 8 years ago
0
Native Standardiser.

#55 lewisacidic opened 8 years ago
9
Rename 'forcefields'

#54 lewisacidic opened 8 years ago
0
Check parameters on initialisation.

#53 lewisacidic opened 8 years ago
0
Stop force pushing.

#52 lewisacidic opened 8 years ago
0
Move FeatureInvariants and ConnectivityInvariants to AtomDescriptors

#51 lewisacidic opened 8 years ago
0
Better Support for Sparse Features

#50 lewisacidic opened 8 years ago
0
Refactor Conformers

#49 lewisacidic closed 8 years ago
1
Update the README

#48 lewisacidic closed 8 years ago
1
Implement a plugin infrastructure

#47 lewisacidic opened 8 years ago
1
Documentation for what featurizers do!

#46 lewisacidic opened 8 years ago
0
Explicitly state all options as keyword arguments in constructors.

#45 lewisacidic closed 8 years ago
1
make fuel an optional dependency, or factor it out to a new module, e.g. skchem_fuel

#44 lewisacidic opened 8 years ago
0
cross validation API

#43 lewisacidic opened 8 years ago
1
Rename the descriptors package to the featurizers package

#42 lewisacidic closed 8 years ago
3
IO Refactor

#41 lewisacidic opened 8 years ago
0
Default _repr_html_ should be SVG

#40 lewisacidic opened 8 years ago
0
3D rendering

#39 lewisacidic opened 8 years ago
3
Avoid use of 'structure' as a reserved name.

#38 lewisacidic opened 8 years ago
0
make OrganicFilter great again

#37 lewisacidic opened 8 years ago
0
Test the data module!

#36 lewisacidic opened 8 years ago
0
Unique string representations for featurizers.

#35 lewisacidic opened 8 years ago
0
skchem.data.converter module refactor

#34 lewisacidic opened 8 years ago
1