Results for “carbone”

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.

Automates repetitive infrastructure and deployment tasks with Terraform, OpenTofu, Ansible, GitHub Actions, and n8n, enforcing safe practices like plan review and confirmation before applying changes.

Generate pragmatic CI/CD pipelines from detected project stack signals, with fast baseline generation, repeatable checks, and environment-aware deployment stages.

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.

Diagnose and configure compound-engineering environment. Checks CLI dependencies, plugin version, and repo-local config. Offers guided installation for missing tools. Use when troubleshooting missing tools, verifying setup, or before onboarding.

Guides a structured planning pipeline for coding tasks, including scope detection, research, plan creation, and review.

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.

Diagnose and validate cron expressions before they ship, catching impossible dates, OR-semantics, midnight spikes, uneven step drift, and leap-year February 29.

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.

Scan infrastructure-as-code — Dockerfiles, Compose, Terraform, and GitHub Actions — for security misconfigurations like running as root, world-writable files, unpinned actions, and hardcoded secrets. Pure Claude Code, no signup.