# HG changeset patch
# User bgruening
# Date 1366988599 14400
# Node ID e533de975501c749b38ee8005ce22380a5fe71b0
# Parent 25698453d7d757c4592f7646f0b41a199b35795a
Uploaded
diff -r 25698453d7d7 -r e533de975501 molecules.py
--- a/molecules.py Sun Mar 31 13:08:00 2013 -0400
+++ b/molecules.py Fri Apr 26 11:03:19 2013 -0400
@@ -70,6 +70,19 @@
def get_mime(self):
return 'text/plain'
+class MOL( GenericMolFile ):
+ file_ext = "mol"
+ def sniff( self, filename ):
+ if count_special_lines("^M\s*END", filename) = 1:
+ return True
+ else:
+ return False
+
+ def set_meta( self, dataset, **kwd ):
+ """
+ Set the number molecules, in the case of MOL its always one.
+ """
+ dataset.metadata.number_of_molecules = 1
class SDF( GenericMolFile ):
@@ -82,9 +95,9 @@
def set_meta( self, dataset, **kwd ):
"""
- Set the number of lines of data in dataset.
+ Set the number of molecules in dataset.
"""
- dataset.metadata.number_of_molecules = count_special_lines("^\$\$\$\$", dataset.file_name)#self.count_data_lines(dataset.file_name)
+ dataset.metadata.number_of_molecules = count_special_lines("^\$\$\$\$", dataset.file_name)
def split( cls, input_datasets, subdir_generator_function, split_params):
"""
diff -r 25698453d7d7 -r e533de975501 tool_dependencies.xml
--- a/tool_dependencies.xml Sun Mar 31 13:08:00 2013 -0400
+++ b/tool_dependencies.xml Fri Apr 26 11:03:19 2013 -0400
@@ -1,5 +1,4 @@
-
-
-
-
-
+
+
+
+