On 9/23/2020 1:55 PM, Michal Krompiec wrote:
Uhm, you’re right.
This is not unique to python, python just adds the name-binding twists
to the confusion. E.g. C++ methods aren't any different: they exist on
code pages regardless of whether their classes have been instantiated or
not, and are
Uhm, you’re right.
On Wed, Sep 23, 2020 at 7:46 PM Rocco Moretti wrote:
> Python translates object.method() to method(object).
>
>
> Well, yes and no. "Yes" in the sense that instance methods are internally
> implemented equivalently to a free method which takes an instance as the
> first
>
> Python translates object.method() to method(object).
Well, yes and no. "Yes" in the sense that instance methods are internally
implemented equivalently to a free method which takes an instance as the
first parameter. "No" in the sense that from a namespace and user
perspective there
Hi Rocco & Norwid,
Actually, this is expected given the fact that Python translates
object.method() to method(object). Hence, m.Compute2DCoords(), although
"incorrect" (because Compute2DCoords() is not a method of the Mol class),
is valid Python code and is understood as Compute2DCoords(m). And
Hi Norwid,
There's a subtle but significant difference between the two examples:
>>> AllChem.Compute2DCoords(m)
versus
>>> m.Compute2DCoords()
For the former, it's pretty standard Python behavior not to be able to see
a function from a module if you haven't loaded the module yet. That's
Hi Jason,
This gist explains why you are seeing an unexpected result:
https://gist.github.com/ptosco/20b06985cd8830d5e549165f6b9fc969
I think that, independently from the aromaticity model, tautomers with
exocyclic double bonds should be penalised compared to tautomers with
endocyclic double
Hi Thomas,
could your report be already backed by the section titled «Working with
2D molecules: Generating Depictions» of the upper half of page
https://www.rdkit.org/docs/GettingStartedInPython.htm
about the 2020.03.1 documentation with the following example?
8>< begin snippet ---
Dear readers,
just wasted an amazing amount of time and reporting this in case someone else
happens to run into this problem.
if you simply do:
from rdkit import Chem
m = Chem.MolFromSmiles('c1c1')
m.Compute2DCoords()
you will get an error
Mol object has no attribute Compute2DCoords.
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