Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
Norman Ziegner
deepFPlearn
Commits
8f198bd4
Commit
8f198bd4
authored
May 28, 2020
by
Jana Schor
Browse files
canonical smiles transformation enabled, exit statement removded
parent
3e8ef5ae
Changes
1
Show whitespace changes
Inline
Side-by-side
dfplmodule.py
View file @
8f198bd4
...
...
@@ -257,6 +257,7 @@ def XfromInput(csvfilename, rtype, fptype, printfp=False, retNames=False, size=2
i
=
i
+
1
else
:
# smiles, need to be converted to fp first
fp
=
None
fptmp
=
smi2fp
(
smile
=
row
[
feature
],
fptype
=
fptype
,
size
=
size
)
if
fptmp
:
fp
=
fptmp
.
ToBitString
()
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment