I add the radial graphing options (the commit in shuaidev in 07/11). The idea is that if we have a lead compounds and the rest compounds are derivatives from the lead compounds, we want to have direct calculations from all derivatives to this lead compound and also create a cycle in between the derivatives. So the layout is similar to a bicycle and we name this option as radial option. I made changes to the code to have two radial options below:
The Complete radial option will pick the radial center (lead compound) automatically by the structure similarity: the ligand shared the most structural similarity with others will be picked as lead compound.
The Biased radial option will take the custom specified compound as the lead compound.
davidlmobley
commented
7 years ago
I add the radial graphing options (the commit in shuaidev in 07/11). The idea is that if we have a lead compounds and the rest compounds are derivatives from the lead compounds, we want to have direct calculations from all derivatives to this lead compound and also create a cycle in between the derivatives. So the layout is similar to a bicycle and we name this option as radial option. I made changes to the code to have two radial options below:
The Complete radial option will pick the radial center (lead compound) automatically by the structure similarity: the ligand shared the most structural similarity with others will be picked as lead compound.
The Biased radial option will take the custom specified compound as the lead compound.