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T025 Kinase similarity: KiSSim fingerprint #121

Merged
merged 9 commits into from
Aug 24, 2021
Merged

T025 Kinase similarity: KiSSim fingerprint #121

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0bb7394
:tada: start branch
dominiquesydow Aug 10, 2021
23e47d7
Add talktorial folder skeleton
dominiquesydow Aug 24, 2021
9dad580
Add talktorial (Theory + Practical)
dominiquesydow Aug 24, 2021
7f1c16c
Add frozen set of structure KLIFS IDs
dominiquesydow Aug 24, 2021
9710bc7
Update talktorial (use fingerprints from CSV instead of JSON)
dominiquesydow Aug 24, 2021
1b63b8c
Add fingerprints CSV file to data
dominiquesydow Aug 24, 2021
7c3e160
Add kinase distance matrix (output)
dominiquesydow Aug 24, 2021
2d3f384
Remove unused imports
dominiquesydow Aug 24, 2021
68d9039
Remove numpy output, fix TOC contents
dominiquesydow Aug 24, 2021
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0 ...ials/T0xx_kinase_similarity_xxx/README.md → ...s/T025_kinase_similarity_kissim/README.md
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0 ...T0xx_kinase_similarity_xxx/data/README.md → ...5_kinase_similarity_kissim/data/README.md
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1,621 changes: 1,621 additions & 0 deletions teachopencadd/talktorials/T025_kinase_similarity_kissim/data/frozen_structure_klifs_ids.csv
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10 changes: 10 additions & 0 deletions ...opencadd/talktorials/T025_kinase_similarity_kissim/data/kinase_distance_matrix_kissim.csv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
,BRAF,CDK2,EGFR,ErbB2,KDR,LCK,MET,p110a,p38a
BRAF,0.0,17.156338686753887,19.515299484883034,21.382787595771614,21.089164552869708,21.582681844181142,20.297483020671486,37.61086252438263,21.73142143717456
CDK2,17.156338686753887,0.0,18.146634315220403,21.106349112675172,19.880466907012618,17.972924805354655,18.304287545534248,36.78007102947219,19.480656386198007
EGFR,19.515299484883034,18.146634315220403,0.0,16.391994226150114,17.28165001676286,16.467224894268252,17.498394567945827,36.04620732877459,22.12761688356271
ErbB2,21.382787595771614,21.106349112675172,16.391994226150114,0.0,23.850591780152264,23.88097026329463,22.563235671308735,41.277474125565234,24.68170843658602
KDR,21.089164552869708,19.880466907012618,17.28165001676286,23.850591780152264,0.0,19.25489849284598,20.430532117581084,41.104454960305326,20.26254051064599
LCK,21.582681844181142,17.972924805354655,16.467224894268252,23.88097026329463,19.25489849284598,0.0,19.221161302580736,39.02201780223324,22.45669271712331
MET,20.297483020671486,18.304287545534248,17.498394567945827,22.563235671308735,20.430532117581084,19.221161302580736,0.0,39.41427751663535,21.982654782895654
p110a,37.61086252438264,36.78007102947219,36.04620732877459,41.277474125565234,41.104454960305326,39.02201780223324,39.41427751663535,0.0,38.52974786964488
p38a,21.73142143717456,19.480656386198007,22.127616883562684,24.68170843658602,20.26254051064599,22.45669271712331,21.982654782895654,38.52974786964488,0.0
1,612 changes: 1,612 additions & 0 deletions teachopencadd/talktorials/T025_kinase_similarity_kissim/data/kissim_fingerprints.csv
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0 ...xx_kinase_similarity_xxx/images/README.md → ...kinase_similarity_kissim/images/README.md
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