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| Re: Exporting a descriptor as a Textfile [message #1618 is a reply to message #1616] |
Thu, 02 June 2022 09:46   |
thomas
Messages: 711
Registered: June 2014
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Senior Member |
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Hi Christoph,
if you use Java, you could use this line to decode the SkeletonSpheres descriptor into a byte array, which contains 1024 count values:
byte[] counts = new DescriptorHandlerSkeletonSpheres().decode(encodedSkeletonSph eres);
Then you could loop over the counts array and write numbers where ever you want. The only dependency would be OpenChemLib, which you can find on GitHub.
Likewise you can decode the OrgFunctions descriptor with
int[][] pairs = new DescriptorHandlerFunctionalGroups().decode();
Here you get an array of arrays with length of 2. Every one of these small arrays contains a functional group ID and an associated count value. Thus, this is not a simple matrix and making use of it will probably need the some knowledge of the groups, i.e. the similarity tree. You may study the FunctionalGroupClassifier to understand which groups have which ID and how the tree is organized.
By the way, UMAP support in DataWarrior is planned.
Thomas
[Updated on: Thu, 02 June 2022 09:46] Report message to a moderator |
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does a very good job. It provides a matrix (.csv file) with structures (in rows) and bits (binary or count, depending on the FP you select) (in columns).
