Results for “pka-prediction”
8 skills
k-dense-ai rowan
Run cloud-native molecular modeling and drug-design workflows including pKa prediction, docking, molecular dynamics, and protein-ligand cofolding via a Python API.
30.2k
lingxling rowan
Run cloud-native molecular modeling and drug-design workflows via a Python API, covering pKa prediction, docking, conformer and tautomer ensembles, molecular dynamics, and related small-molecule or protein tasks without local HPC infrastructure.
253 · bundle
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levalencia rowan
Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.
3 · bundle
smith6jt-cop confidence-pipeline-fix
Confidence Pipeline Fix (v5.4.1)
3
aibot88 keda
Configure, operate, and master KEDA (Kubernetes Event-driven Autoscaling) — ScaledObject, ScaledJob, TriggerAuthentication CRDs, 70+ scalers, HPA behavior tuning, scale-to-zero, the KEDA HTTP Add-on, production hardening, multi-trigger semantics, scalingModifiers formulas, GitOps integration, and troubleshooting stuck scalers. Covers the common traps (cooldownPeriod only applies to N→0, CPU/memory cannot drive scale-to-zero alone, activationThreshold vs threshold, multi-trigger max-of semantics, HPA conflicts).
3 · bundle
huuanh20 ck-plan
Guides a structured planning pipeline for coding tasks, from scoping and research to plan creation, review, and handoff.
1 · bundle
alterlab-ieu alterlab-rowan
Drives the Rowan cloud quantum-chemistry platform via its Python API for computational chemistry — pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2), with cloud compute and no local setup. Use when running DFT or semiempirical methods, neural network potentials (AIMNet2), molecular property or protein-ligand binding predictions, or automated computational chemistry pipelines. Part of the AlterLab Academic Skills suite.
60 · bundle
thedixitjain rowan
Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. Use for pKa and macropKa prediction, conformer and tautomer ensembles, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular dynamics, permeability, descriptor workflows, and related small-molecule or protein modeling tasks. Ideal for programmatic batch screening, multi-step chemistry pipelines, and workflows that would otherwise require maintaining local HPC/GPU infrastructure.
2 · bundle