pwm-agent-drug 0.1.0

Computational drug design: molecular docking, ADMET prediction, similarity search, lead optimization, and PWM registry benchmarking.

pwm-agent-drug

The PWM Drug-design agent — computational drug design and medicinal chemistry: molecular docking, ADMET prediction, similarity search, and lead optimization, grounded in the PWM registry of principles, digital twins, benchmarks, and solutions. It runs on the shared pwm-agent-core runtime.

Install:

pip install pwm-agent-drug

Log in and run standalone:

pwm-drug login
pwm-drug

It also embeds into AI4Science automatically once installed — AI4Science discovers it via the pwm_agent.specs entry point, so drug-design shows up as a selectable agent alongside the built-in modes with no extra configuration.