diff --git a/analyse/selected_extenders.txt b/analyse/selected_extenders.txt new file mode 100644 index 0000000..b811abe --- /dev/null +++ b/analyse/selected_extenders.txt @@ -0,0 +1,13 @@ +[*R*]C[*R*] +[*R*][C@@H](C)[*R*] +[*R*][C@@H](CC)[*R*] +[*R*][C@@H](O)[*R*] +[*R*][C@@H](OC)[*R*] +[*R*][C@@](O)(C)[*R*] +[*R*][C@@](OC)(C)[*R*] +[*R*][C@@H](CC=O)[*R*] +[*R*]C(=O)[*R*] +[*R*][C@](C)(F)[*R*] +[*R*][C@@H](OC(=O)C)[*R*] +[*R*][C@@]2(OC2)[*R*] +[*R*][N@@](C)[*R*] \ No newline at end of file diff --git a/analyse/sugars b/analyse/sugars new file mode 100644 index 0000000..8ba53ad --- /dev/null +++ b/analyse/sugars @@ -0,0 +1,7 @@ +[*R*][C@H](O[C@H]9C[C@@](C)(OC)[C@@H](O)[C@H](C)O9)[*R*] +[*R*][C@H](O[C@@H]9O[C@H](C)C[C@@H]([C@H]9O)N(C)C)[*R*] +[*R*][C@H](O[C@@H]9O[C@H](C)C[C@@H]([C@H]9OC(C)=O)N(C)C)[*R*] +[*R*][C@H](O[C@H]9C[C@H](OC)O[C@@H](C)[C@@H]9OC(C)=O)[*R*] +[*R*][C@H](O[C@H]9C[C@H](OC)[C@@H](O)[C@H](C)O9)[*R*] +[*R*][C@H](O[C@H]9C[C@@H](O)[C@H](O)[C@@H](C)O9)[*R*] +[*R*][C@H](O[C@@H]9O[C@H](C)C[C@H](NC)[C@H]9O)[*R*] \ No newline at end of file diff --git a/analyse/sync_cmd.md b/analyse/sync_cmd.md new file mode 100644 index 0000000..517bbc1 --- /dev/null +++ b/analyse/sync_cmd.md @@ -0,0 +1,10 @@ + + +```shell +cd /vol2/1000/project/SIME/docker +# rm -rf LIBRARIES/ +docker cp smi_mol:/app/SIME/LIBRARIES ./LIBRARIES +cd +rsync -avz --progress -e 'ssh -p 52022' lingyuzeng@workspace.jmsu.top:/vol2/1000/project/SIME/docker/LIBRARIES ./ +``` + diff --git a/analyse/tylo_core.txt b/analyse/tylo_core.txt new file mode 100644 index 0000000..48b0550 --- /dev/null +++ b/analyse/tylo_core.txt @@ -0,0 +1 @@ +O=C1C[C@@H](O)[*][*sugar*][*]C[*]C(=O)/C=C/[*]=C/[*sugar*][*]O1 \ No newline at end of file