FAIRMol

Cheminformatics Tools

Registry-driven katalog toolsov za FAIRMol. Ista definicija toola se zdaj lahko uporabi za katalog, API registry in workflow/canvas sloj.

Za Orange-podoben način povezovanja so pomembni predvsem standardizirani vhodi/izhodi, npr. selection_ref, descriptor_table, pair_table in qsar_model.

Odpri Workflow Builder Node canvas + validacija DAG workflowa
13
Skupno registriranih toolsov
10
Workflow-ready tools
3
Osnovni podatkovni tipi za povezovanje

Workflow inputs

📥
Input node Node-ready
Selection Input
Začetni workflow node, ki v graf pripelje ročno podan seznam compound ID-jev ali začasni token selection seta.
Vhodi
—
Izhodi
selected · selection_ref
Workflow inputs Open →

Series analysis

⇌
RDKit MCS Node-ready
Matched Molecular Pairs
Find analogue pairs that differ by a single transformation and inspect property shifts.
Vhodi
selection · selection_ref
Izhodi
pairs · pair_table report · report
Series analysis Open →
⬡
RDKit FMCS Node-ready
Maximum Common Substructure
Identify the largest shared scaffold across a selected analogue series.
Vhodi
selection · selection_ref
Izhodi
mcs · mcs_result report · report
Series analysis Open →

Selection

✦
Workflow ready Node-ready
Diversity Selection
Select a maximally diverse subset using MaxMin, sphere exclusion, or clustering.
Vhodi
selection · selection_ref
Izhodi
selected · selection_ref metrics · metrics
Selection Open →

Series analysis

⬢
Murcko Node-ready
Scaffold Network
Generate scaffold frequency tables and a simple scaffold relationship view.
Vhodi
selection · selection_ref
Izhodi
scaffolds · scaffold_table report · report
Series analysis Open →
🧩
RDKit R-groups Node-ready
R-group Decomposition
Split an analogue series into one common core and variable substituent columns.
Vhodi
selection · selection_ref
Izhodi
rgroups · rgroup_table report · report
Series analysis Open →
📉
SALI Node-ready
Activity Cliff Analysis
Locate structurally similar pairs with unexpectedly large activity changes.
Vhodi
selection · selection_ref activity · numeric_property
Izhodi
pairs · pair_table report · report
Series analysis Open →

Descriptors & modelling

🔬
Descriptor matrix Node-ready
Extended Descriptor Panel
Compute physicochemical, alert, and optional 3-D descriptors for selected compounds.
Vhodi
selection · selection_ref
Izhodi
descriptors · descriptor_table report · report
Descriptors & modelling Open →
🧠
Model node Node-ready
QSAR Train
Train a QSAR model from descriptors and a chosen numeric endpoint.
Vhodi
descriptors · descriptor_table target · numeric_property
Izhodi
model · qsar_model metrics · metrics
Descriptors & modelling Open →
📈
Model node Node-ready
QSAR Predict
Apply a stored QSAR model to a new selection of compounds.
Vhodi
model · qsar_model selection · selection_ref
Izhodi
predictions · prediction_table report · report
Descriptors & modelling Open →

Docking & complexes

🧬
py3Dmol Browser only
Docking Analyzer
Upload a docking ZIP bundle and receptor PDB to rank poses, cluster chemotypes and binding modes, inspect 3-D complexes, and optionally create a dedicated Docking_T* experiment database for downstream FAIRmol analysis.
Vhodi
—
Izhodi
—
Docking & complexes Open →

Reference browsers

⚕
Reference Browser only
Drug Fragment Browser
Search fragments shared between your library and reference drugs.
Vhodi
—
Izhodi
—
Reference browsers Open →
≡
faircheckmol Browser only
Functional Group Search
Explore curated SMARTS-driven functional groups, ring systems, and motifs.
Vhodi
—
Izhodi
—
Reference browsers Open →