Re: [Rdkit-discuss] Get distances between two atoms in different molecules

From: Paolo Tosco Sent: Friday, August 16, 2019 4:33:36 PM To: Illimar Hugo Rekand Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Get distances between two atoms in different molecules Hi Illimar, You may use Point3D.Distance

Re: [Rdkit-discuss] Get distances between two atoms in different molecules

Hi Illimar, You may use Point3D.Distance: conf_a.GetAtomPosition(i).Distance(conf_b.GetAtomPosition(j)) Cheers, p. > On 16 Aug 2019, at 16:01, Illimar Hugo Rekand wrote: > > Hello everyone, > > > I see that GetBondDistance() is a useful tool for calculating the distances > between atoms,

[Rdkit-discuss] Get distances between two atoms in different molecules

Hello everyone, I see that GetBondDistance() is a useful tool for calculating the distances between atoms, whether bonded or nonbonded. However, I am unsure on how to implement this function to calculate distances between atoms in different molecule, as the functions requires a conformer as