Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Ensure the ESSSR parameter is reported in the FP version info. #1065

Merged
merged 1 commit into from
May 5, 2024
Merged

Ensure the ESSSR parameter is reported in the FP version info. #1065

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Jump to
Jump to file
Failed to load files.
Diff view
Diff view
9 changes: 9 additions & 0 deletions ...iptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/PubchemFingerprinter.java
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -34,8 +34,11 @@
import org.openscience.cdk.smarts.SmartsPattern;
import org.openscience.cdk.tools.periodictable.PeriodicTable;

import java.util.AbstractMap;
import java.util.BitSet;
import java.util.Collections;
import java.util.HashMap;
import java.util.List;
import java.util.Map;

/**
Expand Down Expand Up @@ -123,6 +126,12 @@ public PubchemFingerprinter(IChemObjectBuilder builder) {
this(builder, true);
}

@Override
protected List<Map.Entry<String, String>> getParameters() {
return Collections.singletonList(new AbstractMap.SimpleImmutableEntry<>("ESSSR",
Boolean.toString(esssr)));
}

/**
* Calculate 881 bit Pubchem fingerprint for a molecule.
*
Expand Down