RDKit Descriptors and fingerprints wrapper#2912

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cbouy wants to merge 14 commits intoMDAnalysis:developfrom cbouy:rdkit-desc

+511

Commits on Apr 28, 2021

descriptors as analysis and fingerprint as function

Cédric Bouysset
authored and
cbouy
committed
add method to list descriptors available

Cédric Bouysset
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cbouy
committed
documentation

Cédric Bouysset
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cbouy
committed
fix docs

Cédric Bouysset
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cbouy
committed
fix bullet points and pep8

Cédric Bouysset
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cbouy
committed
separate dict key from fp name

Cédric Bouysset
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cbouy
committed
add tests

Cédric Bouysset
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cbouy
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pep8

Cédric Bouysset
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cbouy
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descriptors as array

Cédric Bouysset
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cbouy
committed
typo

Cédric Bouysset
authored and
cbouy
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add dtype dict and changed default for fp

Cédric Bouysset
authored and
cbouy
committed
lowercase for test filename

Cédric Bouysset
authored and
cbouy
committed
code review

Cédric Bouysset
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cbouy
committed
fix tests and docs

Cédric Bouysset
authored and
cbouy
committed