Re: [Rdkit-discuss] Shape Tanimoto distance question

2021-06-30 Thread Andrew Dalke
> On Jun 30, 2021, at 04:20, Francois Berenger wrote: > > On 29/06/2021 12:26, Greg Landrum wrote: >> Hi Leon, >> You can convert the tanimoto distance to similarity, but the formula >> is: >> Similarity = 1 - Distance > > In other words: > > Tanimoto_distance = 1.0 - Tanimoto_score As a

Re: [Rdkit-discuss] Shape Tanimoto distance question

2021-06-29 Thread Francois Berenger
On 29/06/2021 12:26, Greg Landrum wrote: Hi Leon, You can convert the tanimoto distance to similarity, but the formula is: Similarity = 1 - Distance In other words: Tanimoto_distance = 1.0 - Tanimoto_score Worth noting: the Tanimoto distance is a metric; hence it is pretty useful in

Re: [Rdkit-discuss] Shape Tanimoto distance question

2021-06-28 Thread Greg Landrum
Hi Leon, You can convert the tanimoto distance to similarity, but the formula is: Similarity = 1 - Distance Best, -greg On Tue, Jun 29, 2021 at 3:21 AM topgunhaides wrote: > Hi guys, > > A quick question: > > RDKit computes the "Shape Tanimoto distance" by calling the > "ShapeTanimotoDist".

[Rdkit-discuss] Shape Tanimoto distance question

2021-06-28 Thread topgunhaides
Hi guys, A quick question: RDKit computes the "Shape Tanimoto distance" by calling the "ShapeTanimotoDist". I assume that similarities and distances can be interconverted using the following equation? Shape Tanimoto similarity = 1 / (1 + Shape Tanimoto distance) Correct? Thank you! Best,