FAIRMol

Workflow Builder

Prva Orange-podobna plast nad FAIRMol tools registryjem. Node-e dodaš iz palete, jih premikaš po canvasu, povezuješ prek portov, validiraš kot DAG workflow in jih zdaj tudi trajno shraniš v bazo skupaj z zgodovino zagonov.

Povezava nastane tako, da klikneš izhodni port na enem node-u in nato vhodni port na drugem node-u. Delovni draft se sproti hrani lokalno, po želji pa ga shraniš tudi na strežnik.

10 workflow-ready tools
Nazaj na tools katalog

Paleta toolsov

Izberi tool in ga dodaj na canvas. Ista definicija prihaja iz centralnega registra, zato so vhodi/izhodi enotni s katalogom in API-jem.

Workflow inputs

📥
Selection Input
Začetni workflow node, ki v graf pripelje ročno podan seznam compound ID-jev ali začasni token selection seta.
input selection workflow

Series analysis

⇌
Matched Molecular Pairs
Find analogue pairs that differ by a single transformation and inspect property shifts.
pairs series transformations
⬡
Maximum Common Substructure
Identify the largest shared scaffold across a selected analogue series.
scaffold series core

Selection

✦
Diversity Selection
Select a maximally diverse subset using MaxMin, sphere exclusion, or clustering.
selection screening subset

Series analysis

⬢
Scaffold Network
Generate scaffold frequency tables and a simple scaffold relationship view.
scaffold series chemotypes
🧩
R-group Decomposition
Split an analogue series into one common core and variable substituent columns.
series core substituents
📉
Activity Cliff Analysis
Locate structurally similar pairs with unexpectedly large activity changes.
activity pairs SAR

Descriptors & modelling

🔬
Extended Descriptor Panel
Compute physicochemical, alert, and optional 3-D descriptors for selected compounds.
descriptors modelling ADMET
🧠
QSAR Train
Train a QSAR model from descriptors and a chosen numeric endpoint.
QSAR model train
📈
QSAR Predict
Apply a stored QSAR model to a new selection of compounds.
QSAR predict model

Primer payloada

{
  "edges": [
    {
      "source": "n1",
      "source_port": "selected",
      "target": "n2",
      "target_port": "selection"
    }
  ],
  "nodes": [
    {
      "id": "n1",
      "tool_key": "diversity",
      "x": 120,
      "y": 80
    },
    {
      "id": "n2",
      "tool_key": "mmp",
      "x": 520,
      "y": 120
    }
  ]
}
Canvas je še prazen. Dodaj prvi node iz leve palete in ga poveži z naslednjim preko portov.
Trenutno stanje workflowa Nevalidirano
0 node-ov · 0 povezav
Ni aktivne povezave.