Cleaner forloops, deleting of empty header file (#7320)

* clean up of python and c++ for-loops

* readd assignement

* Remove misleading walrus operators (#7323)

* Run installed tests if applicable (#7325)

* simpler check for equality

* Revert "simpler check for equality"

py assert does not work pointwise on lists on all platforms,
we need to iterate through all elements

This reverts commit 03cc0ad1a6.

* fix ambiguity on truth value of np arrays

* compare list elementwise

---------

Co-authored-by: Matt Swain <m.swain@me.com>
This commit is contained in:
Anna Brünisholz
2024-04-07 05:41:29 +02:00
committed by GitHub
parent 722cbba894
commit 1734ef8071
9 changed files with 44 additions and 57 deletions

View File

@@ -30,9 +30,9 @@ struct chemfeat_pickle_suite : rdkit_pickle_suite {
};
std::string featClassDoc =
"Class to represent a free chemical features.\n\
"Class to represent free chemical features.\n\
These chemical features are not associated with a molecule, though they can be matched \n\
to molecular featufres\n";
to molecular features\n";
struct freefeat_wrapper {
static void wrap() {
python::class_<FreeChemicalFeature>(

View File

@@ -18,8 +18,8 @@ void wrap_freefeat();
BOOST_PYTHON_MODULE(rdChemicalFeatures) {
python::scope().attr("__doc__") =
"Module containing free chemical feature functionality\n\
These are feature that are not associated with molecules. They are \n\
are typically derived from pharmacophores and site-maps.\n";
These are features that are not associated with molecules. They are \n\
typically derived from pharmacophores and site-maps.\n";
wrap_freefeat();
}

View File

@@ -21,10 +21,10 @@ def feq(v1, v2, tol2=1e-4):
def lstFeq(l1, l2, tol=1.e-4):
if (len(l1) != len(l2)):
if len(l1) != len(l2):
return 0
for i in range(len(l1)):
if not feq(l1[i], l2[i], tol):
for ll1, ll2 in zip(l1, l2):
if not feq(ll1, ll2, tol):
return 0
return 1