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k-ujihara / NCDK

The Chemistry Development Kit ported to .NET
https://kazuyaujihara.github.io/NCDK/
GNU Lesser General Public License v2.1
35 stars 11 forks source link

VABCDescriptor #7

Closed ghost closed 6 years ago

ghost commented 6 years ago

Are there any known problems with the ABCVolume descriptor calculation? Using different Smiles, I get a System.ArgumentNullException error at NCDK.Config.GetAtomType(string identifier) where identifier is the null parameter. Shows up when using the Descriptor Engine for all at once, or when running descriptor calculation one by one. All other descriptor calculators so far seen to work OK.

k-ujihara commented 6 years ago

Dear Sir, You need to call AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(molecule) before call VABCVolume.Calculate(molecule) method despite calling Aromaticity.CDKLegacy.Apply(molecule) in the method. Some APIs in cdk are still complex and not intuitive.

ghost commented 6 years ago

Many thanks. VABCVolume now calculating correctly. Appreciate the quick answer