Dalke Scientific
15  février     12h00
Are 32-bit floats enough for your Tanimoto scores?
   P a href https: chemfp.com Chemfp a uses a href https: en.wikipedia.org wiki Double-precision floating-point format 64-bit IEEE 754 floating point a (a.k.a. q double q or q binary64 q , or q float64 q ) to represent cheminformatics fingerprint similarity scores. P P Some...
09  octobre     12h00
A molfile precursor?
   P I think I found a precursor to the MDL molfile in a 1973 publication by Gund, Wipke, and Langridge. Here it is: P img src http: www.dalkescientific.com writings diary molfile precursor.png width 485 height 213 h2 Background: MDL and MACCS h2 P The SDFile format is one of a...
08  octobre     12h00
Cache and reuse popcount-sorted ChEMBL fingerprints
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...
07  octobre     12h00
Even faster in-memory search with intersection popcount
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...
06  octobre     12h00
Faster BitBound ChEMBL search by using more C
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...
05  octobre     12h00
Faster in-memory ChEMBL search by using more C
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...
02  octobre     12h00
Using RDKit BulkTanimotoSimilarity
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...
01  octobre     12h00
Simple BitBound ChEMBL similarity search
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...
30  septembre     12h00
Simple in-memory ChEMBL similarity search
   P This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. P ol li a href http: www.dalkescientific.com writings diary archive 2020 09 28 simple fps fingerprint search.html Simple FPS fingerprint similarity...