comparison test-data/ref_mol.sdf @ 0:e3c4312457b6 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"

0:e3c4312457b6

     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.9712    0.1501    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.3848    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.7021    0.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.5387    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.2315   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.4259   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.0755    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.7738    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.0391    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.7131    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.5357    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
  2 11  2  0
  9  4  1  0
M  END
>  <Amides>  (1) 
[{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }]

>  <N-Alkylation>  (1) 
[{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }]

>  <SNAr>  (1) 
[{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }]

>  <chain>  (1) 
A

>  <cmpd_id>  (1) 
CMPD_FIVE

>  <model_id>  (1) 
4CUT

>  <path_to_pdb>  (1) 
WONKA_DATA/4CUT.pdb

$$$$