Current version of RDMC has a dictionary of van der Waals radii, by assigning the rdkit computed van der Waals radii for all atomic numbers up to 35. However, this may be restrictive for use cases when someone wants to use a v.d.W. radius with a higher atomic number (such as Iodine, atomic number 53).
Description of Changes
Changed the line creating the vdW radii dictionary to include atomic numbers up to 118.
Testing
I tested to ensure that this change works for the following versions of RDKit:
2020.03.32023.03.3
Motivation or Problem
Current version of RDMC has a dictionary of van der Waals radii, by assigning the
rdkitcomputed van der Waals radii for all atomic numbers up to 35. However, this may be restrictive for use cases when someone wants to use a v.d.W. radius with a higher atomic number (such as Iodine, atomic number 53).Description of Changes
Changed the line creating the vdW radii dictionary to include atomic numbers up to 118.
Testing
I tested to ensure that this change works for the following versions of RDKit:
2020.03.32023.03.3