This is a test version of Biostars. For the public version, visit https://www.biostars.org.
Comparing 2 Small Molecules For Similarity?

Hi everyone,

I want to compare 2 small molecules(e.g 2 alkaloids) to find out the similarity between them. can anyone tell me any available tools/scripts/algorithms to do this comparison?

looking forward to some insights.

small similarity
• 5,643 views • link
updated by Wolf Ihlenfeldt • Wolf Ihlenfeldt • written by Siddnitr1 • Siddnitr1

1 answer

Most chemoinformatics toolkits provide this functionality. For a comparison on how to do that with various toolkits, see

http://ctr.wikia.com/wiki/Report_the_similarity_between_two_structures

(also of interest: http://ctr.wikia.com/wiki/Find_the_10_nearest_neighbors_in_a_data_set)

• 1 views • link
written by Wolf Ihlenfeldt • Wolf Ihlenfeldt

the toolkits listed are very useful for newcomers to this field

• 0 views • link
written by yangwhust • yangwhust

Log in to answer this question.

More posts like this