More test datasets (single conformer)

molli/files/__init__.py

@@ -13,6 +13,8 @@
 zincdb_fda_mol2 = ROOT / "zincdb_fda.mol2"
 dummy_mol2 = ROOT / "dummy.mol2"
 fxyl_mol2 = ROOT / "fxyl.mol2"
+bpa_backbone_mol2 = ROOT / "bpa_core.mol2"
+box_backbone_mol2 = ROOT / "box_alignment_core.mol2"
 
 
 dendrobine_xyz = ROOT / "dendrobine.xyz"
@@ -24,3 +26,8 @@
 parser_demo_cdxml = ROOT / "parser_demo.cdxml"
 
 oldstyle_xml = ROOT / "oldstyle.xml"
+
+tiny_bpa_raw_conf = ROOT / "tiny_test_bpa_raw_conf.zip"
+box_no_conf = ROOT / "box_ligands.zip"
+cinchonidine_no_conf = ROOT / "cinchonidine.zip"
+fletcher_phosphoramidite = ROOT / "fletcher_phosphoramidite_cats.zip"

molli/files/bpa_core.mol2

@@ -0,0 +1,60 @@
+@<TRIPOS>MOLECULE
+*****
+ 25 27 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1 C          -3.7810    0.4129   -0.1319 C.ar    1  UNL1        0.0277
+      2 C          -2.7729    1.2674    0.3431 C.ar    1  UNL1        0.1365
+      3 C          -2.8999    2.6553    0.2954 C.ar    1  UNL1       -0.0189
+      4 C          -4.0432    3.2252   -0.2578 C.ar    1  UNL1       -0.0583
+      5 C          -5.0562    2.4044   -0.7501 C.ar    1  UNL1       -0.0610
+      6 C          -4.9259    1.0123   -0.6868 C.ar    1  UNL1       -0.0504
+      7 C          -3.6361   -1.0539   -0.0595 C.ar    1  UNL1        0.0277
+      8 C          -2.4381   -1.6854   -0.4310 C.ar    1  UNL1        0.1365
+      9 C          -2.2893   -3.0710   -0.3821 C.ar    1  UNL1       -0.0189
+     10 C          -3.3419   -3.8629    0.0683 C.ar    1  UNL1       -0.0583
+     11 C          -4.5396   -3.2655    0.4568 C.ar    1  UNL1       -0.0610
+     12 C          -4.6847   -1.8749    0.3926 C.ar    1  UNL1       -0.0504
+     13 O          -1.6559    0.7536    0.9446 O.3     1  UNL1       -0.4324
+     14 O          -1.3954   -0.9533   -0.9315 O.3     1  UNL1       -0.4324
+     15 H          -2.0933    3.2774    0.6730 H       1  UNL1        0.0654
+     16 H          -4.1352    4.3056   -0.3125 H       1  UNL1        0.0619
+     17 H          -5.9442    2.8452   -1.1935 H       1  UNL1        0.0618
+     18 H          -5.7201    0.3923   -1.0950 H       1  UNL1        0.0625
+     19 H          -1.3432   -3.5160   -0.6774 H       1  UNL1        0.0654
+     20 H          -3.2209   -4.9403    0.1246 H       1  UNL1        0.0619
+     21 H          -5.3589   -3.8789    0.8203 H       1  UNL1        0.0618
+     22 H          -5.6210   -1.4298    0.7196 H       1  UNL1        0.0625
+     23 P          -0.5094    0.0030    0.0541 P.3     1  UNL1        0.3264
+     24 O           0.1883    1.0409   -0.8001 O.2     1  UNL1       -0.4990
+     25 O           0.2997   -0.8826    0.9788 O.3     1  UNL1       -0.4172
+@<TRIPOS>BOND
+     1     1     2   ar
+     2     2     3   ar
+     3     3     4   ar
+     4     4     5   ar
+     5     5     6   ar
+     6     6     1   ar
+     7     1     7    1
+     8     7     8   ar
+     9     8     9   ar
+    10     9    10   ar
+    11    10    11   ar
+    12    11    12   ar
+    13    12     7   ar
+    14     2    13    1
+    15     8    14    1
+    16     3    15    1
+    17     4    16    1
+    18     5    17    1
+    19     6    18    1
+    20     9    19    1
+    21    10    20    1
+    22    11    21    1
+    23    12    22    1
+    24    23    13    1
+    25    14    23    1
+    26    23    24    2
+    27    23    25    1