LeadIT: ReCore indices

The ReCore rescaffolding functionality in LeadIT requires a 3D fragment library to search in — we call this an "index". BioSolveIT offers the required index files without charge. Please follow these steps to utilize them:

2

unpack it

Extract the files within the downloaded zip-container to <PATH-to-LeadIT>\recore_index\ (<PATH-to-LeadIT> is the directory that contains the LeadIT executable).
Note that storing the index on a network drive is not recommended as it slows down ReCore considerably.

3

generate the index file

WINDOWS: double-click on expand-space.bat to start the index file generation
LINUX: execute expand-space.sh to start the index file generation
Note: this process may take several hours. You should have at least 10 GB of free disk space and 2 GB of main memory.

4

configure LeadIT

Go back to the LeadIT application and open the ReCore dialog.
Click on the pull-down menu beside Currently selected index: and select <Click here to select an index file>. This opens a file browser. Select the .rsx-file generated in step 3.

[1]registration may be required for the download
[2]please note that index packages are tool specific: this index can only be used within LeadIT
[3]The CSD LeadIT index requires a license from CCDC.
[4] The GDB17-based index was created with help and friendly permission from Prof. Jean-Louis Reymond. Note that any publication about it must refer to the original authors (cp. Readme in the package). Further note that this index contains virtual molecules made to provide food for thought. They are laden with fluorine atoms which you may want to eliminate in a post-processing!

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