tag:blogger.com,1999:blog-2546008714740235720.post7538565191784330239..comments2024-03-25T07:19:52.909+00:00Comments on The ChEMBL-og: FPSim2, a simple Python3 molecular similarity toolUnknownnoreply@blogger.comBlogger4125tag:blogger.com,1999:blog-2546008714740235720.post-70201328915244768122019-08-27T18:39:00.289+01:002019-08-27T18:39:00.289+01:00Glad you find it useful! This is a feature that we...Glad you find it useful! This is a feature that we considered to implement but it won't probably happen before next ChEMBL (26) release.Eloyhttps://www.blogger.com/profile/18271661604434560248noreply@blogger.comtag:blogger.com,1999:blog-2546008714740235720.post-86040120233071414372019-08-27T08:31:17.530+01:002019-08-27T08:31:17.530+01:00Very nice tool. I am trying to move from chemfp to...Very nice tool. I am trying to move from chemfp to using FPSim2... Are you planning to include the calculation of similarity matrices? Thanks!Miquel Duran-Frigolahttps://www.blogger.com/profile/13906513614497560313noreply@blogger.comtag:blogger.com,1999:blog-2546008714740235720.post-70781577271457395682019-01-25T15:43:26.905+00:002019-01-25T15:43:26.905+00:00thanks!
I can only compare it to chemfp 1.5 vers...thanks! <br /><br />I can only compare it to chemfp 1.5 version, which is the opensource one.<br /><br />FPSim2 is Python3 compatible, can use multiple threads in a single query and has a fast loading compressed file format.<br />SMILES, InChI and molfiles can be used as an input for a search, but this also comes with a cost.<br />FPSim2 can also run searches without loading all FPs in memory at once. This enables Raspberry Pi to run Unichem (>150 million) similarity searches :)<br /><br />chemfp, as a more mature software has many more extra features like calculating full similarity matrices for example.<br /><br />FPSim2 still needs some optimisations, features and a benchmark after some of this work is done.Eloyhttps://www.blogger.com/profile/18271661604434560248noreply@blogger.comtag:blogger.com,1999:blog-2546008714740235720.post-72211135381447331012019-01-24T20:30:40.916+00:002019-01-24T20:30:40.916+00:00very cool! how does it compare to chemfp?very cool! how does it compare to chemfp?Anonymoushttps://www.blogger.com/profile/18414967060522745603noreply@blogger.com