Mercurial > repos > tduigou > molecule_signature_enumerate

diff test-data/signature.tsv @ 0:3244fa368e7c draft

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planemo upload for repository https://github.com/brsynth/molecule-signature commit b09df1450c87c2254b7a3ffddc3ed16208a3ab50
author tduigou
date Fri, 07 Feb 2025 10:33:51 +0000
parents
children 2ed696bb6a6b
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/signature.tsv	Fri Feb 07 10:33:51 2025 +0000
@@ -0,0 +1,2 @@
+SMILES	signature
+CCO	80-1410 ## [C;H3;h3;D1;X4]-[C;H2;h2;D2;X4:1]-[O;H1;h1;D1;X2] .. 807-222 ## [C;H3;h3;D1;X4]-[C;H2;h2;D2;X4]-[O;H1;h1;D1;X2:1] .. 1057-294 ## [O;H1;h1;D1;X2]-[C;H2;h2;D2;X4]-[C;H3;h3;D1;X4:1]