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lpatinylpatiny
committed
feat: add more templates
1 parent 5a29bb7 commit 24ef70d

17 files changed

+1243
-368
lines changed

‎data/autoLabel/createJson.js‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -33,7 +33,7 @@ async function createAutoLabelingJson() {
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coordinates,
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mf,
3535
mw,
36-
label: file.replace('.mol', ''),
36+
label: file.replace('.mol', '').replaceAll('_', ' '),
3737
});
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}
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return moleculeDatabase;

‎data/autoLabel/templates/cholesterol.mol‎

Lines changed: 221 additions & 122 deletions
Original file line numberDiff line numberDiff line change
@@ -1,125 +1,224 @@
11

2-
Actelion Java MolfileCreator 2.0
2+
Actelion Java MolfileCreator 1.0
33

4-
0 0 0 0 0 0 0 V3000
5-
M V30 BEGIN CTAB
6-
M V30 COUNTS 27 30 0 0 0
7-
M V30 BEGIN ATOM
8-
M V30 1 C 15.4751 -14.7728 0 1
9-
M V30 2 C 15.4751 -16.2691 0 2
10-
M V30 3 C 16.771 -17.0172 0 3
11-
M V30 4 C 18.0668 -16.2691 0 4
12-
M V30 5 C 18.0668 -14.7728 0 5
13-
M V30 6 C 16.771 -14.0246 0 6
14-
M V30 7 C 19.3626 -17.0172 0 7
15-
M V30 8 C 20.6585 -16.2691 0 8
16-
M V30 9 C 20.6585 -14.7728 0 9
17-
M V30 10 C 19.3626 -14.0246 0 10
18-
M V30 11 C 21.9545 -14.0246 0 11
19-
M V30 12 C 21.9545 -12.5282 0 12
20-
M V30 13 C 20.6585 -11.78 0 13
21-
M V30 14 C 19.3626 -12.5282 0 14
22-
M V30 15 C 23.3777 -14.487 0 15
23-
M V30 16 C 24.2573 -13.2764 0 16
24-
M V30 17 C 23.3777 -12.0657 0 17
25-
M V30 18 C 22.1109 -11.0399 0 18
26-
M V30 19 C 17.8325 -13.2141 0 19
27-
M V30 20 C 23.8411 -10.639 0 0
28-
M V30 21 C 25.1402 -9.889 0 0
29-
M V30 22 C 22.6754 -9.6951 0 0
30-
M V30 23 C 26.4392 -10.639 0 0
31-
M V30 24 C 27.7383 -9.889 0 0
32-
M V30 25 C 29.0373 -10.639 0 0
33-
M V30 26 C 30.3363 -9.889 0 0
34-
M V30 27 C 29.0373 -12.139 0 0
35-
M V30 END ATOM
36-
M V30 BEGIN BOND
37-
M V30 1 1 1 2
38-
M V30 2 1 2 3
39-
M V30 3 1 3 4
40-
M V30 4 1 4 5
41-
M V30 5 1 5 6
42-
M V30 6 1 6 1
43-
M V30 7 1 4 7
44-
M V30 8 1 7 8
45-
M V30 9 1 8 9
46-
M V30 10 1 9 10
47-
M V30 11 1 10 5
48-
M V30 12 1 9 11
49-
M V30 13 1 11 12
50-
M V30 14 1 12 13
51-
M V30 15 1 13 14
52-
M V30 16 1 14 10
53-
M V30 17 1 11 15
54-
M V30 18 1 15 16
55-
M V30 19 1 16 17
56-
M V30 20 1 17 12
57-
M V30 21 1 12 18
58-
M V30 22 1 5 19
59-
M V30 23 1 17 20
60-
M V30 24 1 20 21
61-
M V30 25 1 20 22
62-
M V30 26 1 21 23
63-
M V30 27 1 23 24
64-
M V30 28 1 24 25
65-
M V30 29 1 25 26
66-
M V30 30 1 25 27
67-
M V30 END BOND
68-
M V30 BEGIN SGROUP
69-
M V30 1 DAT 1 ATOMS=(1 1) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
70-
M V30 FIELDDISP=" 15.4751 14.7728 DA ALL 1 5" FIELDDATA="]2"
71-
M V30 2 DAT 2 ATOMS=(1 2) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
72-
M V30 FIELDDISP=" 15.4751 16.2691 DA ALL 1 5" FIELDDATA="]3"
73-
M V30 3 DAT 3 ATOMS=(1 3) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
74-
M V30 FIELDDISP=" 16.7710 17.0172 DA ALL 1 5" FIELDDATA="]4"
75-
M V30 4 DAT 4 ATOMS=(1 4) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
76-
M V30 FIELDDISP=" 18.0668 16.2691 DA ALL 1 5" FIELDDATA="]5"
77-
M V30 5 DAT 5 ATOMS=(1 5) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
78-
M V30 FIELDDISP=" 18.0668 14.7728 DA ALL 1 5" FIELDDATA="]10"
79-
M V30 6 DAT 6 ATOMS=(1 6) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
80-
M V30 FIELDDISP=" 16.7710 14.0246 DA ALL 1 5" FIELDDATA="]1"
81-
M V30 7 DAT 7 ATOMS=(1 7) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
82-
M V30 FIELDDISP=" 19.3626 17.0172 DA ALL 1 5" FIELDDATA="]6"
83-
M V30 8 DAT 8 ATOMS=(1 8) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
84-
M V30 FIELDDISP=" 20.6585 16.2691 DA ALL 1 5" FIELDDATA="]7"
85-
M V30 9 DAT 9 ATOMS=(1 9) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
86-
M V30 FIELDDISP=" 20.6585 14.7728 DA ALL 1 5" FIELDDATA="]8"
87-
M V30 10 DAT 10 ATOMS=(1 10) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
88-
M V30 FIELDDISP=" 19.3626 14.0246 DA ALL 1 5" FIELDDATA="]9"
89-
M V30 11 DAT 11 ATOMS=(1 11) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
90-
M V30 FIELDDISP=" 21.9545 14.0246 DA ALL 1 5" FIELDDATA="]14"
91-
M V30 12 DAT 12 ATOMS=(1 12) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
92-
M V30 FIELDDISP=" 21.9545 12.5282 DA ALL 1 5" FIELDDATA="]13"
93-
M V30 13 DAT 13 ATOMS=(1 13) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
94-
M V30 FIELDDISP=" 20.6585 11.7800 DA ALL 1 5" FIELDDATA="]12"
95-
M V30 14 DAT 14 ATOMS=(1 14) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
96-
M V30 FIELDDISP=" 19.3626 12.5282 DA ALL 1 5" FIELDDATA="]11"
97-
M V30 15 DAT 15 ATOMS=(1 15) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
98-
M V30 FIELDDISP=" 23.3777 14.4870 DA ALL 1 5" FIELDDATA="]15"
99-
M V30 16 DAT 16 ATOMS=(1 16) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
100-
M V30 FIELDDISP=" 24.2573 13.2764 DA ALL 1 5" FIELDDATA="]16"
101-
M V30 17 DAT 17 ATOMS=(1 17) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
102-
M V30 FIELDDISP=" 23.3777 12.0657 DA ALL 1 5" FIELDDATA="]17"
103-
M V30 18 DAT 18 ATOMS=(1 18) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
104-
M V30 FIELDDISP=" 22.1109 11.0399 DA ALL 1 5" FIELDDATA="]18"
105-
M V30 19 DAT 19 ATOMS=(1 19) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
106-
M V30 FIELDDISP=" 17.8325 13.2141 DA ALL 1 5" FIELDDATA="]19"
107-
M V30 20 DAT 20 ATOMS=(1 20) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
108-
M V30 FIELDDISP=" 23.8411 10.6390 DA ALL 1 5" FIELDDATA="]20"
109-
M V30 21 DAT 21 ATOMS=(1 21) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
110-
M V30 FIELDDISP=" 25.1402 9.8890 DA ALL 1 5" FIELDDATA="]22"
111-
M V30 22 DAT 22 ATOMS=(1 22) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
112-
M V30 FIELDDISP=" 22.6754 9.6951 DA ALL 1 5" FIELDDATA="]21"
113-
M V30 23 DAT 23 ATOMS=(1 23) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
114-
M V30 FIELDDISP=" 26.4392 10.6390 DA ALL 1 5" FIELDDATA="]23"
115-
M V30 24 DAT 24 ATOMS=(1 24) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
116-
M V30 FIELDDISP=" 27.7383 9.8890 DA ALL 1 5" FIELDDATA="]24"
117-
M V30 25 DAT 25 ATOMS=(1 25) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
118-
M V30 FIELDDISP=" 29.0373 10.6390 DA ALL 1 5" FIELDDATA="]25"
119-
M V30 26 DAT 26 ATOMS=(1 26) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
120-
M V30 FIELDDISP=" 30.3363 9.8890 DA ALL 1 5" FIELDDATA="]26"
121-
M V30 27 DAT 27 ATOMS=(1 27) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
122-
M V30 FIELDDISP=" 29.0373 12.1390 DA ALL 1 5" FIELDDATA="]27"
123-
M V30 END SGROUP
124-
M V30 END CTAB
4+
27 30 0 0 0 0 0 0 0 0999 V2000
5+
15.4751 -14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
6+
15.4751 -16.2691 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
7+
16.7710 -17.0172 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
8+
18.0668 -16.2691 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
9+
18.0668 -14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
10+
16.7710 -14.0246 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
11+
19.3626 -17.0172 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
12+
20.6585 -16.2691 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
13+
20.6585 -14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0
14+
19.3626 -14.0246 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0
15+
21.9545 -14.0246 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0
16+
21.9545 -12.5282 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0
17+
20.6585 -11.7800 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0
18+
19.3626 -12.5282 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0
19+
23.3777 -14.4870 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0
20+
24.2573 -13.2764 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0
21+
23.3777 -12.0657 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0
22+
22.1109 -11.0399 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0
23+
17.8325 -13.2141 0.0000 C 0 0 0 0 0 0 0 0 0 19 0 0
24+
23.8411 -10.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25+
25.1402 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26+
22.6754 -9.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27+
26.4392 -10.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28+
27.7383 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29+
29.0373 -10.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30+
30.3363 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31+
29.0373 -12.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32+
1 2 1 0 0 0 0
33+
2 3 1 0 0 0 0
34+
3 4 1 0 0 0 0
35+
4 5 1 0 0 0 0
36+
5 6 1 0 0 0 0
37+
6 1 1 0 0 0 0
38+
4 7 1 0 0 0 0
39+
7 8 1 0 0 0 0
40+
8 9 1 0 0 0 0
41+
9 10 1 0 0 0 0
42+
10 5 1 0 0 0 0
43+
9 11 1 0 0 0 0
44+
11 12 1 0 0 0 0
45+
12 13 1 0 0 0 0
46+
13 14 1 0 0 0 0
47+
14 10 1 0 0 0 0
48+
11 15 1 0 0 0 0
49+
15 16 1 0 0 0 0
50+
16 17 1 0 0 0 0
51+
17 12 1 0 0 0 0
52+
12 18 1 0 0 0 0
53+
5 19 1 0 0 0 0
54+
17 20 1 0 0 0 0
55+
20 21 1 0 0 0 0
56+
20 22 1 0 0 0 0
57+
21 23 1 0 0 0 0
58+
23 24 1 0 0 0 0
59+
24 25 1 0 0 0 0
60+
25 26 1 0 0 0 0
61+
25 27 1 0 0 0 0
62+
M STY 1 1 DAT
63+
M SLB 1 1 1
64+
M SAL 1 1 1
65+
M SDT 1 NOSEARCH_OCL_CUSTOM_LABEL
66+
M SDD 1 15.4751 14.7728 DA ALL 1 5
67+
M SED 1 2
68+
M STY 1 2 DAT
69+
M SLB 1 2 2
70+
M SAL 2 1 2
71+
M SDT 2 NOSEARCH_OCL_CUSTOM_LABEL
72+
M SDD 2 15.4751 16.2691 DA ALL 1 5
73+
M SED 2 3
74+
M STY 1 3 DAT
75+
M SLB 1 3 3
76+
M SAL 3 1 3
77+
M SDT 3 NOSEARCH_OCL_CUSTOM_LABEL
78+
M SDD 3 16.7710 17.0172 DA ALL 1 5
79+
M SED 3 4
80+
M STY 1 4 DAT
81+
M SLB 1 4 4
82+
M SAL 4 1 4
83+
M SDT 4 NOSEARCH_OCL_CUSTOM_LABEL
84+
M SDD 4 18.0668 16.2691 DA ALL 1 5
85+
M SED 4 5
86+
M STY 1 5 DAT
87+
M SLB 1 5 5
88+
M SAL 5 1 5
89+
M SDT 5 NOSEARCH_OCL_CUSTOM_LABEL
90+
M SDD 5 18.0668 14.7728 DA ALL 1 5
91+
M SED 5 10
92+
M STY 1 6 DAT
93+
M SLB 1 6 6
94+
M SAL 6 1 6
95+
M SDT 6 NOSEARCH_OCL_CUSTOM_LABEL
96+
M SDD 6 16.7710 14.0246 DA ALL 1 5
97+
M SED 6 1
98+
M STY 1 7 DAT
99+
M SLB 1 7 7
100+
M SAL 7 1 7
101+
M SDT 7 NOSEARCH_OCL_CUSTOM_LABEL
102+
M SDD 7 19.3626 17.0172 DA ALL 1 5
103+
M SED 7 6
104+
M STY 1 8 DAT
105+
M SLB 1 8 8
106+
M SAL 8 1 8
107+
M SDT 8 NOSEARCH_OCL_CUSTOM_LABEL
108+
M SDD 8 20.6585 16.2691 DA ALL 1 5
109+
M SED 8 7
110+
M STY 1 9 DAT
111+
M SLB 1 9 9
112+
M SAL 9 1 9
113+
M SDT 9 NOSEARCH_OCL_CUSTOM_LABEL
114+
M SDD 9 20.6585 14.7728 DA ALL 1 5
115+
M SED 9 8
116+
M STY 1 10 DAT
117+
M SLB 1 10 10
118+
M SAL 10 1 10
119+
M SDT 10 NOSEARCH_OCL_CUSTOM_LABEL
120+
M SDD 10 19.3626 14.0246 DA ALL 1 5
121+
M SED 10 9
122+
M STY 1 11 DAT
123+
M SLB 1 11 11
124+
M SAL 11 1 11
125+
M SDT 11 NOSEARCH_OCL_CUSTOM_LABEL
126+
M SDD 11 21.9545 14.0246 DA ALL 1 5
127+
M SED 11 14
128+
M STY 1 12 DAT
129+
M SLB 1 12 12
130+
M SAL 12 1 12
131+
M SDT 12 NOSEARCH_OCL_CUSTOM_LABEL
132+
M SDD 12 21.9545 12.5282 DA ALL 1 5
133+
M SED 12 13
134+
M STY 1 13 DAT
135+
M SLB 1 13 13
136+
M SAL 13 1 13
137+
M SDT 13 NOSEARCH_OCL_CUSTOM_LABEL
138+
M SDD 13 20.6585 11.7800 DA ALL 1 5
139+
M SED 13 12
140+
M STY 1 14 DAT
141+
M SLB 1 14 14
142+
M SAL 14 1 14
143+
M SDT 14 NOSEARCH_OCL_CUSTOM_LABEL
144+
M SDD 14 19.3626 12.5282 DA ALL 1 5
145+
M SED 14 11
146+
M STY 1 15 DAT
147+
M SLB 1 15 15
148+
M SAL 15 1 15
149+
M SDT 15 NOSEARCH_OCL_CUSTOM_LABEL
150+
M SDD 15 23.3777 14.4870 DA ALL 1 5
151+
M SED 15 15
152+
M STY 1 16 DAT
153+
M SLB 1 16 16
154+
M SAL 16 1 16
155+
M SDT 16 NOSEARCH_OCL_CUSTOM_LABEL
156+
M SDD 16 24.2573 13.2764 DA ALL 1 5
157+
M SED 16 16
158+
M STY 1 17 DAT
159+
M SLB 1 17 17
160+
M SAL 17 1 17
161+
M SDT 17 NOSEARCH_OCL_CUSTOM_LABEL
162+
M SDD 17 23.3777 12.0657 DA ALL 1 5
163+
M SED 17 17
164+
M STY 1 18 DAT
165+
M SLB 1 18 18
166+
M SAL 18 1 18
167+
M SDT 18 NOSEARCH_OCL_CUSTOM_LABEL
168+
M SDD 18 22.1109 11.0399 DA ALL 1 5
169+
M SED 18 18
170+
M STY 1 19 DAT
171+
M SLB 1 19 19
172+
M SAL 19 1 19
173+
M SDT 19 NOSEARCH_OCL_CUSTOM_LABEL
174+
M SDD 19 17.8325 13.2141 DA ALL 1 5
175+
M SED 19 19
176+
M STY 1 20 DAT
177+
M SLB 1 20 20
178+
M SAL 20 1 20
179+
M SDT 20 NOSEARCH_OCL_CUSTOM_LABEL
180+
M SDD 20 23.8411 10.6390 DA ALL 1 5
181+
M SED 20 20
182+
M STY 1 21 DAT
183+
M SLB 1 21 21
184+
M SAL 21 1 21
185+
M SDT 21 NOSEARCH_OCL_CUSTOM_LABEL
186+
M SDD 21 25.1402 9.8890 DA ALL 1 5
187+
M SED 21 22
188+
M STY 1 22 DAT
189+
M SLB 1 22 22
190+
M SAL 22 1 22
191+
M SDT 22 NOSEARCH_OCL_CUSTOM_LABEL
192+
M SDD 22 22.6754 9.6951 DA ALL 1 5
193+
M SED 22 21
194+
M STY 1 23 DAT
195+
M SLB 1 23 23
196+
M SAL 23 1 23
197+
M SDT 23 NOSEARCH_OCL_CUSTOM_LABEL
198+
M SDD 23 26.4392 10.6390 DA ALL 1 5
199+
M SED 23 23
200+
M STY 1 24 DAT
201+
M SLB 1 24 24
202+
M SAL 24 1 24
203+
M SDT 24 NOSEARCH_OCL_CUSTOM_LABEL
204+
M SDD 24 27.7383 9.8890 DA ALL 1 5
205+
M SED 24 24
206+
M STY 1 25 DAT
207+
M SLB 1 25 25
208+
M SAL 25 1 25
209+
M SDT 25 NOSEARCH_OCL_CUSTOM_LABEL
210+
M SDD 25 29.0373 10.6390 DA ALL 1 5
211+
M SED 25 25
212+
M STY 1 26 DAT
213+
M SLB 1 26 26
214+
M SAL 26 1 26
215+
M SDT 26 NOSEARCH_OCL_CUSTOM_LABEL
216+
M SDD 26 30.3363 9.8890 DA ALL 1 5
217+
M SED 26 26
218+
M STY 1 27 DAT
219+
M SLB 1 27 27
220+
M SAL 27 1 27
221+
M SDT 27 NOSEARCH_OCL_CUSTOM_LABEL
222+
M SDD 27 29.0373 12.1390 DA ALL 1 5
223+
M SED 27 27
125224
M END

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