Das folgende molfile habe ich auf http://chimpsky.uwaterloo.ca/mol2chemfig/webiface als Input verwendet:
Marvin 05271010542D
76 80 0 0 1 0 999 V2000
1.3623 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -2.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 -6.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -3.9212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -6.3963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0768 -2.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -6.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -5.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -7.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -7.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -6.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 -7.9693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1733 -8.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -8.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 -8.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 -7.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -7.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 -6.3963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6414 -5.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 -5.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -6.3963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -5.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8712 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 -5.1588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7290 -5.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 -4.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0146 -6.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1579 -5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4435 -5.5713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8724 -5.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4435 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1579 -4.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5856 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8710 -2.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8710 -4.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6261 -4.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6261 -5.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9117 -3.9982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8254 -3.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0184 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6059 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3406 -3.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7696 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0551 -4.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4841 -4.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0551 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -3.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -6.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -6.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -6.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9130 -4.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6275 -3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7695 -1.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -3.9982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4840 -0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1985 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4840 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9130 -5.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1579 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 4 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 8 1 1 0 0 0
9 11 1 0 0 0 0
10 11 1 0 0 0 0
12 2 1 0 0 0 0
13 14 1 0 0 0 0
15 13 1 0 0 0 0
15 16 1 0 0 0 0
15 12 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 12 1 0 0 0 0
19 13 2 0 0 0 0
20 21 2 0 0 0 0
22 20 1 0 0 0 0
22 23 1 0 0 0 0
22 14 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 14 1 0 0 0 0
26 20 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 28 1 1 0 0 0
35 31 2 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
37 33 1 6 0 0 0
37 39 1 0 0 0 0
40 36 1 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
43 42 2 0 0 0 0
44 41 2 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
46 45 2 0 0 0 0
47 48 2 0 0 0 0
49 47 1 0 0 0 0
49 50 1 0 0 0 0
49 40 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 40 1 0 0 0 0
53 47 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
55 53 1 6 0 0 0
58 54 2 0 0 0 0
57 59 1 0 0 0 0
61 60 1 0 0 0 0
62 60 2 0 0 0 0
63 61 2 0 0 0 0
64 62 1 0 0 0 0
59 63 1 0 0 0 0
59 64 2 0 0 0 0
65 67 2 0 0 0 0
65 69 1 0 0 0 0
65 71 1 0 0 0 0
66 70 1 0 0 0 0
66 68 1 0 0 0 0
69 72 1 0 0 0 0
70 73 1 0 0 0 0
70 56 1 1 0 0 0
72 74 1 0 0 0 0
73 74 1 0 0 0 0
75 66 2 0 0 0 0
39 76 1 0 0 0 0
M END
Damit habe ich folgenden LaTeX-Code erhalten:
\documentclass{article}
\usepackage{mol2chemfig} % this package loads chemfig and defines
\pagestyle{empty} % a few auxiliary macros
\begin{document}
\chemname{\chemfig{
HN% 3
=[:330,,2]% 1
(
-[:30,,,1]NH_2% 7
)
-[:270,,,2]HN% 5
-[:330,,2]% 9
-[:270]% 11
-[:330]% 10
-[:270]% 6
(
<[:210,,,2]H_2N% 8
)
-[:330]% 2
(
=[:25.2,0.664]O% 4
)
-[:270]N% 12
>:[:336]% 15
(
-[:264]% 16
-[:192]% 17
-[:120]% 18
-[:48]\phantom{N}% -> 12
)
-[:30]% 13
(
=[:330]O% 19
)
-[:90]N% 14
>[:24]% 22
(
-[:96]% 23
-[:168]% 24
-[:240]% 25
-[:312]\phantom{N}% -> 14
)
-[:330]% 20
(
=[:270]O% 21
)
-[:30]\mcfabove{N}{H}% 26
-[:330]% 29
-[:30]% 27
(
=[:330]O% 30
)
-[:90,,,2]HN% 28
>[:30,,2]% 32
(
-[:90]% 34
-[:150]% 41
-[:90]% 42
=^[:150]% 43
-[:210]% 45
=^[:270]% 46
-[:330]% 44
=^[:30]% -> 41
)
-[:330]% 31
(
=[:270]O% 35
)
-[:30]\mcfabove{N}{H}% 33
>:[:330]% 37
(
-[:270]% 39
-[:330,,,1]OH% 76
)
-[:30]% 36
(
=[:330]O% 38
)
-[:90]N% 40
>[:24]% 49
(
-[:96]% 50
-[:168]% 51
-[:240]% 52
-[:312]\phantom{N}% -> 40
)
-[:330]% 47
(
=[:270]O% 48
)
-[:30]\mcfabove{N}{H}% 53
>:[:330]% 55
(
-[:270]% 57
-[:330]% 59
-[:30]% 63
=_[:330]% 61
-[:270]% 60
=_[:210]% 62
-[:150]% 64
=_[:90]% -> 59
)
-[:30]% 54
(
=[:90]O% 58
)
-[:330]\mcfbelow{N}{H}% 56
>[:30]% 70
(
-[:330]% 66
(
=[:270]O% 75
)
-[:30,,,1]OH% 68
)
-[:90]% 73
-[:150]% 74
-[:90]% 72
-[:150,,,2]HN% 69
-[:90,,2]% 65
(
-[:30,,,1]NH_2% 71
)
=[:150,,,2]HN% 67
}}{Bradykinin}
\end{document}
beantwortet
01 Nov '13, 22:26
butts
674●16●34●40
Akzeptiert-Rate:
40%
Vielleicht meinst Du mol2chemfig von Michael Palmer?
ja genau das meinte ich ! wie es aussieht brauche ich dazu aber python und dieses indigo toolkit. dann nützt es mir nichts.
ich habe python nicht und weiß nicht wie das zu installieren wäre... das in die richtigen verzeichnisse auf meinem rechner zu bekommen -ich denke das schaffe ich allein nicht. schade.
DANKE trotzdem !
Die Doku sagt. »There are three ways to run
mol2chemfig: 1. You can use the web interface. 2. You can install a web client version ofmol2chemfigthat is operated from the command line. 3. You can install the entire program locally. With options 1 and 2, everything you need can hopefully be installed via TeX Live by the time you read this. In contrast, with option 3, some additional handiwork is required.« Scheint mir so, als gäbe es Möglichkeiten, das Programm zu nutzen, ohne was zu installieren... (Ich hab's selbst nie verwendet...)also ich habe es jetzt mal ausprobiert es geht tatsächlich ohne lokale installation!
im unteren fenster habe ich mal den von mol2chemfig generierten code für das molekül bradykinin gepostet. das von hand zu malen wäre eine schreckliche arbeit ...