CB Iridium: Difference between revisions
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== | == Table of CB bespoke libraries == | ||
The prefix is "ca" as the reactions used are part of the project "Informatics platform for a pan-Canadian drug discovery chemical library". | The prefix is "ca" as the reactions used are part of the project "Informatics platform for a pan-Canadian drug discovery chemical library". | ||
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</center> | </center> | ||
== | == Library enumeration in Iridium-compatible formats == | ||
Use of classical enumeration scripts adapted to output iridium-compatible formats | Use of classical enumeration scripts adapted to output iridium-compatible formats | ||
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<nowiki>ls * | find . -name "*.txt" | xargs wc -l</nowiki> | <nowiki>ls * | find . -name "*.txt" | xargs wc -l</nowiki> | ||
== | == Preprocessing on gimel5 == | ||
1. Transfert iridium-compatible files | 1. Transfert iridium-compatible files | ||
<nowiki>scp -P 2222 -oHostKeyAlgorithms=+ssh-rsa -r /local/path/to/files/ cbedart@localhost:/ucsf/path/to/files/ | <nowiki>scp -P 2222 -oHostKeyAlgorithms=+ssh-rsa -r /local/path/to/files/ cbedart@localhost:/ucsf/path/to/files/ | ||
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4.5m molecules - Time ~15 min | 4.5m molecules - Time ~15 min | ||
== | == Load2D on n-9-38 == | ||
1. Reminder to work on n-9-38 | 1. Reminder to work on n-9-38 | ||
<nowiki>ssh n-9-38</nowiki> | <nowiki>ssh n-9-38</nowiki> | ||
Revision as of 20:40, 2 January 2023
Table of CB bespoke libraries
The prefix is "ca" as the reactions used are part of the project "Informatics platform for a pan-Canadian drug discovery chemical library".
Here are only listed molecules among groups 1 and 2 using CBscore of purchasability. As a reminder :
- Group1 = BB-50/BB-50
- Group2 = BB-50/BB-40 & BB-40/BB-40
| Library ID | Local name | Reaction name | Count (Gps 1/2) | University | Main chemist |
|---|---|---|---|---|---|
| ca1 | Reaction1 | Imides | 4,524,815 | Toronto | BATEY Robert |
| ca2 | Reaction2 | Aminothiatriazoles | / | Toronto | BATEY Robert |
| ca3 | Reaction3 | Phosphine oxides | / | Toronto | BATEY Robert |
| ca4 | Reaction4 | 5-aminotetrazoles from thioureas | / | Toronto | BATEY Robert |
Library enumeration in Iridium-compatible formats
Use of classical enumeration scripts adapted to output iridium-compatible formats
Useful commands :
ls * | find . -name "*.txt" | xargs wc -l
Preprocessing on gimel5
1. Transfert iridium-compatible files
scp -P 2222 -oHostKeyAlgorithms=+ssh-rsa -r /local/path/to/files/ cbedart@localhost:/ucsf/path/to/files/
2. Reminder to work on gimel5
ssh gimel5
3. Create preprocessing files
cd /nfs/exb/zinc22/2dpre_results/bespoke_libraries/ mkdir ca1_imides_230102 mkdir ca1_imides_230102_DIFF cd /nfs/home/khtang/code/TIN_Scripts/Iridium/preprocessing sh export EXPORT_DEST=/nfs/exb/zinc22/2dpre_results/bespoke_libraries/ca1_imides_230102 export BINPATH=/nfs/home/xyz/btingle/bin/2dload.testing/utils-2d bash pre_process_partition.bash 1 /nfs/home/cbedart/exk/CB_bespoke_libraries/ca1_imides_230102 ca1
4.5m molecules - Time ~15 min
Load2D on n-9-38
1. Reminder to work on n-9-38
ssh n-9-38
2. Loading
sh source /dev/shm/build_3d_common/lig_build_py3-3.7.1/bin/activate
2023/01/02 = Currently not working