[Rdkit-discuss] cannot import matplotlib in my-rdkit-env

Hi, I have installed Rdkit on a windows laptop with conda and I can activate the rdkit environment OK and if I start IDLE up, rdkit works. However, I can no longer import some other packages, such as matplotlib from that IDLE interpreter. It tells me the package isn't there. If I just start up pyt

[Rdkit-discuss] creating new properties on a molecule

I want to create some new properties for an RDKit molecule and add calculated values for them. I have tried using SetProp() to create the properties but this only appears to modify values of already-present properties. Is there something else I should be using to create them? thanks, Chris ---

[Rdkit-discuss] SetProp behavior

Hi, I am changing the value of a property in a mol object in a SD supplier and I see the results below. I can only change the value of the property when I make an 'intermediate' variable. I don't understand why this is the case and is there a way I can directly change the value in the molecules in

[Rdkit-discuss] atom indices

Hi, I have fragmented a molecule using GetMolFrags and want to relate the atoms in the fragments to the original molecule. However, each fragment appears to start at atom index 0 which prevents direct comparison with the original atoms. Is there a setting in GetMolFrags I am missing that allows re