这个是molOCR化学结构式识别 的后端，在chembl_beaker的基础上修改
部署方式如下：
# install docker on your linux machine
sudo snap install docker
# download
wget https://github.com/def-fun/chembl_beaker/archive/refs/heads/master.zip
unzip chembl_beaker-master.zip
# build and run
cd chembl_beaker-master
sudo docker build -f Dockerfile -t my_chembl_beaker:v1.2 .
sudo docker run -p 5000:5000 my_chembl_beaker:v1.2
# backup
#sudo docker save -o my_chembl_beaker-v1.2.tar my_chembl_beaker:v1.2
sudo docker save 722c1891ce36 > my_chembl_beaker-v1.2.tar
7z a -mx9 my_chembl_beaker-v1.2.tar.7z my_chembl_beaker-v1.2.tar
# check size and sha1sum
# my_chembl_beaker-v1.2.tar.7z 922M de78350d2db6c7a2a1f3f9a4b86195466a3437ef
# my_chembl_beaker-v1.2.tar 3.1G 338d26ab0ccee04e661d74c9975641e5adbaa592
# restore
sudo docker load -i my_chembl_beaker-v1.2.tar在Ubuntu 22.04.3 LTS上测试通过
curl -v -X POST --data-binary @test/5.png http://127.0.0.1:5000/image2ctab输出结果如下
* Trying 127.0.0.1:5000...
* Connected to 127.0.0.1 (127.0.0.1) port 5000 (#0)
> POST /image2ctab HTTP/1.1
> Host: 127.0.0.1:5000
> User-Agent: curl/8.1.2
> Accept: */*
> Content-Length: 18716
> Content-Type: application/x-www-form-urlencoded
>
< HTTP/1.1 200 OK
< Server: gunicorn/20.0.0
< Date: Tue, 09 Apr 2024 06:51:27 GMT
< Connection: close
< Access-Control-Allow-Origin: *
< Access-Control-Allow-Methods: GET, POST, PUT, OPTIONS
< Access-Control-Allow-Headers: Origin, Accept, Content-Type, X-Requested-With, X-CSRF-Token
< X-Chembl-In-Cache: False
< X-Chembl-Retrieval-Time: 0.5003535747528076
< Content-Length: 6474
< Content-Type: text/html; charset=UTF-8
<
OpenBabel04092406512D
11 11 0 0 0 0 0 0 0 0999 V2000
2.0160 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4013 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -1.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7645 -0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -3.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 11 2 0 0 0 0
11 8 1 0 0 0 0
M END
> <Surrounding_box>
42x13-139x64
$$$$
OpenBabel04092406512D
8 8 0 0 0 0 0 0 0 0999 V2000
1.6719 -7.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -8.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 -6.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -7.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5246 -6.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 -9.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 -9.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -8.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
6 8 2 0 0 0 0
8 4 1 0 0 0 0
M END
> <Surrounding_box>
41x104-120x151
$$$$
OpenBabel04092406512D
13 15 0 0 0 0 0 0 0 0999 V2000
0.4236 -13.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -12.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 -12.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -13.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2364 -12.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6691 -12.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7117 -13.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -14.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8242 -14.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 -15.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -15.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1576 -15.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 -15.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 11 1 0 0 0 0
2 4 1 0 0 0 0
3 4 1 0 0 0 0
4 8 2 0 0 0 0
5 3 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 5 2 0 0 0 0
9 13 1 0 0 0 0
11 10 2 0 0 0 0
12 7 1 0 0 0 0
13 12 2 0 0 0 0
M END
> <Surrounding_box>
42x193-153x245
$$$$
OpenBabel04092406512D
10 11 0 0 0 0 0 0 0 0999 V2000
1.6178 -19.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 -20.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -19.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -20.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 -21.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 -22.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 -21.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 -22.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 -21.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -20.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 6 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
7 2 1 0 0 0 0
8 7 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 1 1 0 0 0 0
M END
> <Surrounding_box>
40x303-121x348
$$$$
OpenBabel04092406512D
21 23 0 0 0 0 0 0 0 0999 V2000
2.1113 -33.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 -34.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 -33.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 -31.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -31.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -31.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8705 -31.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 -29.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 -28.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 -27.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9136 -26.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1333 -27.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1496 -28.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2062 -31.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4346 -34.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7113 -33.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1704 -33.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 -33.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -33.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6800 -31.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4253 -31.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 13 2 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
14 21 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 14 2 0 0 0 0
18 19 2 0 0 0 0
20 16 1 0 0 0 0
21 20 2 0 0 0 0
M END
> <Surrounding_box>
40x414-199x534
$$$$
* Closing connection 0