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!

[GemmaTuron]

Wait to test until the model is available in DockerHub, the action has failed to build the image

[GemmaTuron]

Hi @leilayesufu and @Inyrkz ! @HellenNamulinda made a modification in the workflow and the model is now also in Dockerhub. Please go ahead with the testing

[leilayesufu]

@GemmaTuron Single test

(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": [
            0.003056905554228706
        ]
    }
}

Result on multiple inputs

(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": [
            0.16020969508681446
        ]
    }
}
{
    "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": [
            0.008154459006618708
        ]
    }
}

Result on a csv file.

(ersilia) leila@Leila:~$ ersilia api -i molecules.csv -o output.csv
output.csv
(ersilia) leila@Leila:~$ cat output.csv
key,input,activity
AVKUERGKIZMTKX-NJBDSQKTSA-N,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,0.6032698333263398
RNLQIBCLLYYYFJ-UHFFFAOYSA-N,NC1=CC(=CNC1=O)C1=CC=NC=C1,0.010490593046415597
OTBXOEAOVRKTNQ-UHFFFAOYSA-N,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,0.02919026475865394
KYLIZBIRMBGUOP-UHFFFAOYSA-N,COC1=CC=C(C=C1)C1=CC(=S)SS1,0.12566802233923227
XNEFYCZVKIDDMS-UHFFFAOYSA-N,COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C,0.0806673773098737
(ersilia) leila@Leila:~$

[Inyrkz]

On a single output

(base) root@codespaces-057a06:/workspaces/ersilia# ersilia api 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": [
            0.1602096880087629
        ]
    }
}

On multiple inputs

(base) root@codespaces-057a06:/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": [
            0.1602096880087629
        ]
    }
}
{
    "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": [
            0.008154458296485246
        ]
    }
}

[GemmaTuron]

Great, we can close this issue then! Thanks all!