mordred.AcidBase module¶
References
- http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/qsar/descriptors/molecular/AcidicGroupCountDescriptor.html
- http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/qsar/descriptors/molecular/BasicGroupCountDescriptor.html
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class
mordred.AcidBase.AcidicGroupCount[source]¶ Bases:
mordred.AcidBase.SmartsCountBaseacidic group count descriptor.
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SMARTS= ('[O;H1]-[C,S,P]=O', '[*;-;!$(*~[*;+])]', '[NH](S(=O)=O)C(F)(F)F', 'n1nnnc1')¶
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explicit_hydrogens= True¶
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kekulize= False¶
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require_3D= False¶
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require_connected= False¶
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class
mordred.AcidBase.BasicGroupCount[source]¶ Bases:
mordred.AcidBase.SmartsCountBasebasic group count descriptor.
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SMARTS= ('[NH2]-[CX4]', '[NH](-[CX4])-[CX4]', 'N(-[CX4])(-[CX4])-[CX4]', '[*;+;!$(*~[*;-])]', 'N=C-N', 'N-C=N')¶
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explicit_hydrogens= True¶
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kekulize= False¶
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require_3D= False¶
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require_connected= False¶
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