multi fingerprint

hcji · Jan 18, 2019 · 7146bbc · 7146bbc
1 parent d781074
commit 7146bbc
Showing 1 changed file with 11 additions and 0 deletions.
diff --git a/PyFingerprint/All_Fingerprint.py b/PyFingerprint/All_Fingerprint.py
@@ -5,6 +5,7 @@
 @author: hcji
 """
 
+import numpy as np
 from PyFingerprint.CDK_Fingerprint import cdk_fingerprint
 from PyFingerprint.RDK_Fingerprint import rdk_fingerprint
 from PyFingerprint.Babel_Fingerprint import ob_fingerprint
@@ -26,4 +27,14 @@ def get_fingerprint(smi, fp_type, nbit=None, depth=None, output='bit'):
     else:
         raise IOError('invalid fingerprint type')
     return res
+
+def get_multi_fingerprint(smi, fp_types, nbit=None, depth=None, output='bit'):
+    vecs = [get_fingerprint(smi, f, nbit, depth, output='vector') for f in fp_types]
+    vec = np.concatenate(vecs)
+    if output == 'bit':
+        bits = np.where(vec > 0)[0]
+        return bits
+    else:
+        return vec
+