Industrial water-treatment molecular analysis workspace for formulation scientists.
Draw in JSME or paste structure text, then review formulation compatibility inputs.
ChemrytWT is a scientist-facing water-treatment screening workspace for formulation and application review. It helps you examine a molecule or mixture, interpret service-fit and registry signals, evaluate scale, corrosion, biocide, environmental, and field behavior, compare predictive endpoints, and explore structure variants before lab work or program changes.
It runs the main WT workflow: structure parsing, identity resolution, descriptor generation, registry and service screening, WT Core preparation, and downstream result setup across the water-treatment modules for scientific review.
It refreshes the predictive model layer for the active structure, including physicochemical, release-relevant, biodegradation, sorption, endocrine, and water-treatment decision-support endpoints used in the Models view and supporting summaries.
Structure shows identity, descriptors, registry matches, structural family, service fit, and system-material checks. WT Core summarizes mixture parsing, pH state, balance checks, operating context, and formulation readiness for downstream screening.
Scale / Kinetics focuses on chelation, conformers, precipitation control, adsorption, and threshold inhibition. Corrosion, Biocide, Environmental, and Field translate the structure into inhibitor behavior, microbial-control logic, discharge and fate signals, and dosage or operating-window guidance.
Models reports endpoint predictions across the local WT model catalog. SELFIES Ensemble generates valid structure variants for ideation, then helps you re-screen promising candidates against the same water-treatment workflow.
As soon as you click Analyze Molecule or Run Prediction. Use Clear to bring the empty-state guidance back.
Multi-component isolation, audit tokens, UVCB handling, pH states, balance checks, operational stamps, and deterministic IDs.
Load a molecule or switch to Mixture mode to parse active ingredients for the water-treatment core checks.
Precipitation kinetics, ETKDG conformer surface area, calcium envelope, charge topology, adsorption coverage, threshold inhibition, and cation competition.
Run WT Core or Analyze Molecule to evaluate scale and deposit-control behavior.
Adsorption centers, hydrophobic packing, mechanism class, EIS/LPR binding, metallurgy, oxygen scavenging, shear, MIC, hydrothermal, and pitting logic.
Run WT Core or Analyze Molecule to evaluate corrosion inhibition behavior.
Attack path, QAC tail window, halogen dissociation, biofilm penetration, organic demand, MIC targets, synergy, half-life, resistance, and pH speciation.
Run WT Core or Analyze Molecule to evaluate biocide and microbial-control behavior.
Biodegradation, Log Kow, aquatic toxicity, phosphorus, nitrogen, photolysis, Koc, AOX, renewable carbon, and endocrine motif screening.
Run WT Core or Analyze Molecule to evaluate environmental and discharge behavior.
pH speciation, hardness gelling, LSI/RSI, cycles, pumpability, hypersaline stability, PTSA, membrane, oxidant, and cost-per-volume analytics.
Run WT Core or Analyze Molecule to evaluate field dosing and operating-window behavior.
Substance index, treatment registry lookup, structural family, service fit, and system-material checks.
Load or analyze a molecule to resolve structure identity, descriptors, and registry identifiers.
Predicted physicochemical, release-relevant, and toxicology screening endpoints for water-treatment decision making.
Reading local model artifacts and result CSV summaries.
Server-side SELFIES token perturbation, valid molecule decoding, and QSAR-style water-treatment endpoint delta ranking.
Analyze or load a molecule, then run server-side SELFIES ensemble generation.
