Dry up command line wrappers - Githubissues

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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Dry up command line wrappers #27

Open lewisacidic opened 8 years ago

lewisacidic commented 8 years ago

Chemaxon wrappers for:

[x] Atom features
[x] Molecular Features
[x] NMR spectra
[x] Standardiser

MOE wrappers for:

[ ] Molecular Features

All use similar code, so should be dried up.

Things that are duplicated:

Writing to temp files
Calling the command line
Reading the file back

Issues/inconsistencies to be considered:

Monitoring: some tools give an SDF back, others a csv, others the NMR formatted data
Reading from stdout or from a file
Stderr handling

A higher level command line interface should be able to handle these issues.

lewisacidic commented 8 years ago

Done for all but the as yet unimplemented MOE features in 6e14ce778292a0be9103b7ec59095c4787a111a7.