Skip to content

In ORD (ord_predictions) have tasks with and without atom mapping  #518

@kjappelbaum

Description

@kjappelbaum
"/scratch/micpie/export/ord_predictions/train_1-4.jsonl": "{"text":"User: I need to produce [O:1]1[CH:2]([CH2:6][CH2:7][N:8]2[CH2:9][C@@H:10]([OH:23])[C@H:11]([CH2:14][NH2:15])[CH2:12][CH2:13]2)[O:3][CH2:4][CH2:5]1.\nAssistant: Is there anything else I can do for you?\nUser: Yes, I would like to know the starting materials I need to produce the reaction products [O:1]1[CH:2]([CH2:6][CH2:7][N:8]2[CH2:9][C@@H:10]([OH:23])[C@H:11]([CH2:14][NH2:15])[CH2:12][CH2:13]2)[O:3][CH2:4][CH2:5]1.\nAssistant: I recommend the following starting materials: CO, [H][H], [Pd], and c1ccc(C[NH:15][CH2:14][C@H:11]2[C@H:10]([OH:23])[CH2:9][N:8]([CH2:7][CH2:6][CH:2]3[O:1][CH2:5][CH2:4][O:3]3)[CH2:13][CH2:12]2)cc1."} {"text":"User: I must synthesize [N+:1](=[O:2])([O-:3])[c:4]1[c:5]([CH2:6][S:12][CH2:13][C:14](=[O:15])[O:16][CH3:17])[cH:8][cH:9][cH:10][cH:11]1.\nAssistant: Cool, is there anything else I can do for you?\nUser: Yes, I would like to know the starting materials I need to produce the products [N+:1](=[O:2])([O-:3])[c:4]1[c:5]([CH2:6][S:12][CH2:13][C:14](=[O:15])[O:16][CH3:17])[cH:8][cH:9][cH:10][cH:11]1.\nAssistant: I recommend the following starting materials: [C:18](=[O:19])([O-:20])[O-:21], [CH3:24][C:25](=[O:26])[CH3:27], [K+:22], [K+:23], [N+:1](=[O:2])([O-:3])[c:4]1[c:5]([CH2:6][Cl:7])[cH:8][cH:9][cH:10][cH:11]1, and [SH:12][CH2:13][C:14](=[O:15])[O:16][CH3:17]."}",

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions