diff test-data/cid1.inpcrd @ 8:30120022aa5c draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
author chemteam
date Tue, 30 Nov 2021 10:01:19 +0000
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1.inpcrd	Tue Nov 30 10:01:19 2021 +0000
@@ -0,0 +1,23 @@
+default_name
+    42
+ 413.7160000 -23.8940000  73.9880000 413.0110000 -23.1360000  73.0600000
+ 410.4130000 -22.8270000  77.7640000 413.0830000 -24.9950000  74.5420000
+ 411.1680000 -24.6150000  73.3300000 412.1350000 -21.4560000  78.2360000
+ 411.7120000 -23.4970000  72.7190000 411.3590000 -22.4680000  78.7560000
+ 410.6390000 -22.0230000  76.6690000 409.9160000 -22.0060000  75.3710000
+ 410.3560000 -20.6120000  70.7060000 411.2760000 -21.2970000  69.7140000
+ 410.9200000 -22.6950000  71.7140000 410.7700000 -21.2020000  72.0480000
+ 411.0860000 -23.8010000  69.4340000 409.7500000 -20.9270000  73.1430000
+ 411.8220000 -25.3760000  74.2360000 411.6890000 -21.1940000  76.9670000
+ 410.3570000 -21.0800000  74.4240000 411.5380000 -22.6710000  70.3070000
+ 408.9730000 -22.7740000  75.2000000 411.4870000 -23.1760000  80.2920000
+ 414.7300000 -23.6320000  74.2690000 413.4810000 -22.2670000  72.6080000
+ 409.6480000 -23.5890000  77.8390000 413.5900000 -25.6180000  75.2710000
+ 410.1590000 -24.9450000  73.1040000 412.9630000 -20.8980000  78.6520000
+ 410.4620000 -19.5230000  70.6760000 409.3110000 -20.8540000  70.4760000
+ 410.8360000 -21.3960000  68.7180000 412.2480000 -20.7980000  69.6480000
+ 409.9150000 -23.1650000  71.6000000 411.7370000 -20.7780000  72.3500000
+ 410.0030000 -23.7210000  69.3180000 411.5930000 -23.7040000  68.4720000
+ 411.3590000 -24.7350000  69.9290000 408.9340000 -21.6350000  73.0500000
+ 409.3820000 -19.9130000  73.0430000 412.0760000 -20.4940000  76.3480000
+ 411.1120000 -20.4360000  74.6780000 412.5590000 -22.7580000  70.4090000