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mordred-descriptor / mordred

a molecular descriptor calculator
http://mordred-descriptor.github.io/documentation/master/
BSD 3-Clause "New" or "Revised" License
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Descriptors related to adjacency matrix giving error for disconnected structures #102

Closed jorgecga closed 2 years ago

jorgecga commented 2 years ago

description

When calculating descriptors from smiles for disconnected structure, those related with the adjacency matrix are not calculated,

minimal reproduction code

calc = Calculator(descriptors, ignore_3D = True) a = calc(Chem.MolFromSmiles('CC1CO1.C1CO1'))

Print(a._values[:10])

[5.059137268047012, 2.230710143300821, 0, 0, <mordred.error.Missing at 0x1f21f64ca00>, <mordred.error.Missing at 0x1f21f64c910>, <mordred.error.Missing at 0x1f21f64c9d0>, <mordred.error.Missing at 0x1f21f64c9a0>, <mordred.error.Missing at 0x1f21f64c940>, <mordred.error.Missing at 0x1f21f64c8e0>]

jorgecga commented 2 years ago

I'm closing the issue as I have realized that this is by design.