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!

[leilayesufu]

When testing with a single SMILES, I get

(ersilia) leila@Leila:~$ 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": [
            null,
            null,
            0.04045021906495094
        ]
    }
}

When testing with two smiles, i get

(ersilia) leila@Leila:~$ 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']"
{
    "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": [
            null,
            null,
            0.027148934081196785
        ]
    }
}
{
    "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": [
            null,
            null,
            0.012189360335469246
        ]
    }
}

when testing with a csv file containing smiles, i get output.csv

[GemmaTuron]

Thanks @leilayesufu @Richiio can you have a look? This is similar to what we have seen in other models, please edit main.py so it passes only the proba as output

[Richiio]

This has been corrected. This test she did was the initial commit I made. Here is the new output for the model

[leilayesufu]

Okay, i'll retest it

[GemmaTuron]

@Inyrkz and @leilayesufu please confirm this is working and let's close this model! @Richiio could you delete the mock file and remove it from gitattributes?

[Richiio]

On that

[leilayesufu]

I've retested and i get the following output.

When testing with a single smile input

(ersilia) leila@Leila:~$ 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": [
            0.04045022
        ]
    }
}

when testing with two smiles

(ersilia) leila@Leila:~$  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']"
{
    "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": [
            0.027148934
        ]
    }
}
{
    "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": [
            0.01218936
        ]
    }
}

The model works well now

[Inyrkz]

The model works.

For a single molecule

(base) root@codespaces-1b0189:/workspaces/ersilia# ersilia run -i "C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=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": [
            0.027148934
        ]
    }
}

For a list of molecules

(base) root@codespaces-1b0189:/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']"
{
    "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": [
            0.027148934
        ]
    }
}
{
    "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": [
            0.01218936
        ]
    }
}

[GemmaTuron]

wonderful, we can close this model as completed, thanks all!