New model ready for testing!

[github-actions[bot]]

This model is ready for testing. If you are assigned to this issue, please try it out using the CLI, Google Colab and DockerHub and let us know if it works!

[Inyrkz]

@GemmaTuron

On a Single SMILES

(base) root@codespaces-a6a95c:/workspaces/ersilia# ersilia api -i "Cn1cnc2n(C)c(=O)n(C)c(=O)c12"
{
    "input": {
        "key": "RYYVLZVUVIJVGH-UHFFFAOYSA-N",
        "input": "Cn1cnc2n(C)c(=O)n(C)c(=O)c12",
        "text": "Cn1cnc2n(C)c(=O)n(C)c(=O)c12"
    },
    "output": {
        "outcome": [
            0.03481694428377192,
            0.03427130129354985,
            0.008220696989837961
        ]
    }
}
(base) root@codespaces-a6a95c:/workspaces/ersilia# 

There are three outcomes. I'm curious, what does it mean?

[Inyrkz]

On multiple SMILES

(base) root@codespaces-a6a95c:/workspaces/ersilia# ersilia api run -i "['C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]','CC(C)CC1=CC=C(C=C1)C(C)C(=O)O', '[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O']"
{
    "input": {
        "key": "NQQBNZBOOHHVQP-UHFFFAOYSA-N",
        "input": "C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
        "text": "C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]"
    },
    "output": {
        "outcome": [
            0.0646555908870968,
            0.11993128535422412,
            0.0807929925874553
        ]
    }
}
{
    "input": {
        "key": "HEFNNWSXXWATRW-UHFFFAOYSA-N",
        "input": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O",
        "text": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O"
    },
    "output": {
        "outcome": [
            0.08786932649937543,
            0.18429597267425957,
            0.016452581827965416
        ]
    }
}
{
    "input": {
        "key": "AVKUERGKIZMTKX-NJBDSQKTSA-N",
        "input": "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O",
        "text": "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O"
    },
    "output": {
        "outcome": [
            0.05632505396550352,
            0.020229612760224634,
            0.007187579245696311
        ]
    }
}

On an input CSV file

key,input,HepG2,HSkMC,IMR_90
NQQBNZBOOHHVQP-UHFFFAOYSA-N,C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-],0.06465558872812173,0.11993128264492209,0.08079299038614739
HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,0.08786931871013208,0.18429597115027718,0.016452581806669805
OTBXOEAOVRKTNQ-UHFFFAOYSA-N,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,0.4478454142808914,0.4105988565451381,0.05869964720973671
KYLIZBIRMBGUOP-UHFFFAOYSA-N,COC1=CC=C(C=C1)C1=CC(=S)SS1,0.12352578976953571,0.09846101211786101,0.014213310554623604
XNEFYCZVKIDDMS-UHFFFAOYSA-N,COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C,0.16115368936549535,0.22510981254956938,0.2467148561369289

Okay, I see what the columns for the 3 outcomes are.

[GemmaTuron]

perfect, we can close this issue then! Thanks!