From 5c9966b0ee8451315e6cd86afdec7b768904994b Mon Sep 17 00:00:00 2001 From: tobias <tobias@5a81b35b-ba03-0410-adc8-b2c5c5119f08> Date: Fri, 12 Mar 2010 13:04:58 +0000 Subject: [PATCH] added test files for dokk and modified script git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@1821 5a81b35b-ba03-0410-adc8-b2c5c5119f08 --- examples/dokk/datafiles/2CF8_lig.sdf | 91 + examples/dokk/datafiles/2CF8_prot.pdb | 4547 + examples/dokk/datafiles/2CF8_surf.face | 143893 ++++++++++++++++++++++ examples/dokk/datafiles/2CF8_surf.vert | 71942 +++++++++++ examples/dokk/dokk.py | 22 +- 5 files changed, 220490 insertions(+), 5 deletions(-) create mode 100644 examples/dokk/datafiles/2CF8_lig.sdf create mode 100644 examples/dokk/datafiles/2CF8_prot.pdb create mode 100644 examples/dokk/datafiles/2CF8_surf.face create mode 100644 examples/dokk/datafiles/2CF8_surf.vert diff --git a/examples/dokk/datafiles/2CF8_lig.sdf b/examples/dokk/datafiles/2CF8_lig.sdf new file mode 100644 index 000000000..7bd268ded --- /dev/null +++ b/examples/dokk/datafiles/2CF8_lig.sdf @@ -0,0 +1,91 @@ +2CF8_lig.pdb + 3D + Structure written by MMmdl. + 37 41 0 0 1 0 999 V2000 + 9.4980 -5.9460 27.5040 N 0 3 0 0 0 0 + 9.4020 -5.4570 26.6360 H 0 0 0 0 0 0 + 9.4890 -6.9490 27.5020 H 0 0 0 0 0 0 + 9.6250 -5.2840 28.6420 C 0 0 0 0 0 0 + 9.7480 -5.9950 29.7790 N 0 3 0 0 0 0 + 9.7350 -6.9930 29.7460 H 0 0 0 0 0 0 + 9.8440 -5.5390 30.6640 H 0 0 0 0 0 0 + 9.6200 -3.7970 28.6750 C 0 0 3 0 0 0 + 9.4630 -3.0320 27.5360 C 0 0 0 0 0 0 + 9.4940 -1.6490 27.5650 C 0 0 0 0 0 0 + 9.6340 -0.9640 28.7790 C 0 0 1 0 0 0 + 9.8110 -1.7350 29.9300 C 0 0 0 0 0 0 + 9.8010 -3.1160 29.8900 C 0 0 0 0 0 0 + 9.6470 0.5280 28.7910 C 0 0 2 0 0 0 + 10.3290 1.1380 29.9640 N 0 3 1 0 0 0 + 10.0227 0.6725 30.8064 H 0 0 0 0 0 0 + 11.8150 1.0140 29.8890 C 0 0 0 0 0 0 + 12.3650 2.3960 29.5680 C 0 0 0 0 0 0 + 11.1720 3.2900 29.2380 C 0 0 0 0 0 0 + 10.0050 2.5750 29.9150 C 0 0 1 0 0 0 + 8.6340 2.6510 29.2600 C 0 0 2 0 0 0 + 7.5040 3.1360 30.1890 C 0 0 2 0 0 0 + 6.7170 1.9390 30.4290 N 0 0 0 0 0 0 + 7.2510 0.7830 29.7930 C 0 0 0 0 0 0 + 6.8460 -0.3180 30.0120 O 0 0 0 0 0 0 + 8.2910 1.2400 28.8090 C 0 0 2 0 0 0 + 5.9360 1.7620 31.6750 C 0 0 0 0 0 0 + 4.4810 1.7460 31.2190 C 0 0 3 0 0 0 + 3.8910 0.5760 30.7950 C 0 0 0 0 0 0 + 2.5790 0.5230 30.3430 C 0 0 0 0 0 0 + 1.8460 1.6980 30.3320 C 0 0 3 0 0 0 + 2.4070 2.8920 30.7520 C 0 0 0 0 0 0 + 3.7280 2.9210 31.1930 C 0 0 0 0 0 0 + 6.6140 4.2060 29.5470 C 0 0 0 0 0 0 + 5.9190 3.7520 28.2640 C 0 0 0 0 0 0 + 7.4200 5.4640 29.3380 C 0 0 0 0 0 0 + 0.1500 1.6660 29.7940 Cl 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 3 1 0 0 0 + 1 4 2 0 0 0 + 4 5 1 0 0 0 + 4 8 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 10 11 2 0 0 0 + 11 12 1 0 0 0 + 11 14 1 0 0 0 + 12 13 2 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 15 20 1 0 0 0 + 17 18 1 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 34 1 0 0 0 + 23 24 1 0 0 0 + 23 27 1 0 0 0 + 24 25 2 0 0 0 + 24 26 1 0 0 0 + 27 28 1 0 0 0 + 28 29 2 0 0 0 + 28 33 1 0 0 0 + 29 30 1 0 0 0 + 30 31 2 0 0 0 + 31 32 1 0 0 0 + 31 37 1 0 0 0 + 32 33 2 0 0 0 + 34 35 1 0 0 0 + 34 36 1 0 0 0 +M CHG 3 1 1 5 1 15 1 +M END +> <s_m_entry_name> +lig.1 + +> <s_m_entry_id>