added xchem package

Author: tdudgeon

.dockerignore

@@ -0,0 +1,6 @@
+data
+gradle
+.gradle
+openshift
+work
+.nextflow

data/mpro/Mpro-x0104_0.mol

@@ -0,0 +1,38 @@
+Mpro-x0104_0
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    9.5220    5.3850   22.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.6910    5.7360   23.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.4660    6.3160   24.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
+   12.0740    5.3880   23.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
+   12.4920    4.6500   22.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.1760    3.3750   22.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.2100    2.3170   23.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.1390    2.4870   24.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.5720    1.3010   24.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
+   11.2360    0.3380   23.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.0300   -1.0620   23.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.8800   -1.8120   22.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.9290   -1.1860   22.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.1280    0.1820   22.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.2670    0.9460   23.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.7690   -1.8980   21.4040 F   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  3  2  0
+  2  4  1  0
+  4  5  1  0
+  5  6  1  0
+  6  7  1  0
+  7  8  2  0
+  7 15  1  0
+  8  9  1  0
+ 15 10  2  0
+ 15 14  1  0
+  9 10  1  0
+ 10 11  1  0
+ 11 12  2  0
+ 12 13  1  0
+ 13 14  2  0
+ 13 16  1  0
+M  END