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 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": [
            null,
            0.5952860236167907
        ]
    }
}

When testing with a list of two SMILES, i get

(ersilia) leila@Leila:~$ 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": [
            null,
            0.5952860236167907
        ]
    }
}
(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,
            0.5952860057353974
        ]
    }
}
{
    "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,
            9.514796832945648e-05
        ]
    }
}

when testing with a csv file containing smiles, i get eos5xng.csv

I get an array with a null value and the predicted value.

[GemmaTuron]

@Richiio please revise the null outcome, thanks!

[GemmaTuron]

@Richiio do you have updates on this issue?

[Richiio]

Hi @GemmaTuron. The null outcome has been removed in that latest pull request

[GemmaTuron]

Hi @Inyrkz and @leilayesufu

This model is ready to be tested again once the actions finish running!

[leilayesufu]

When testing with a single smile

(ersilia) leila@Leila:~$ 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": [
            0.5952860236167907
        ]
    }
}

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": [
            0.5952860057353974
        ]
    }
}
{
    "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": [
            9.514796832945648e-05
        ]
    }
}

[GemmaTuron]

@Inyrkz when you can, please test this model

[Inyrkz]

Result on one molecule

(base) root@codespaces-9af354:/workspaces/ersilia# ersilia api run -i "C1=C(SC(=N1)SC2=NN=C(S2)C)[N+](=O)[O-]"
{
    "input": {
        "key": "VJGYZUZDTHJVAE-UHFFFAOYSA-N",
        "input": "C1=C(SC(=N1)SC2=NN=C(S2)C)[N+](=O)[O-]",
        "text": "C1=C(SC(=N1)SC2=NN=C(S2)C)[N+](=O)[O-]"
    },
    "output": {
        "outcome": [
            0.5213338613510132
        ]
    }
}

Result on multiple molecules

(base) root@codespaces-9af354:/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": [
            0.5952860534191131
        ]
    }
}
{
    "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": [
            9.514793254652431e-05
        ]
    }
}

Result on a CSV file

(base) root@codespaces-9af354:/workspaces/ersilia# ersilia api run -i input.csv
{
    "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": [
            0.5952860534191131
        ]
    }
}
{
    "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": [
            9.514793254652431e-05
        ]
    }
}

Testing to produce an output.csv file

(base) root@codespaces-9af354:/workspaces/ersilia# ersilia api run -i input.csv -o output.csv
output.csv

Output.csv file

key,input,value
NQQBNZBOOHHVQP-UHFFFAOYSA-N,C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-],0.5952860534191131
HEFNNWSXXWATRW-UHFFFAOYSA-N,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,9.514793254652431e-05

The model looks good.

[GemmaTuron]

perfect thanks @Inyrkz @leilayesufu and @Richiio

We can close this model as completed!