thanks for your answer.
This works well.
Please let me shortly summary the screenmd command:
- The result of this are the dissimilarity scores.
- No filter is used
No I want to get directly the tanimoto values. Therefore I used the Tanimoto Metric from the ecfp.xml file.
screenmd input.sdf reference.cfp -g -k ECFP -c ecfp.xml -M Tanimoto
I get a result but the "tanimoto" values (it should now be the similarity and not dissimilarity) looks wrong. The predefined threshold is 0.2.
What goes wrong with this command? Or do I understand something wrong?