solitarius
01Plugin Claude Code
REINVENT4 de novo molecular design, exposed to coding agents as validated MCP tools.
0 23d ago A
tokens not measured
original Apache-2.0
Plugin Claude Code
REINVENT4 de novo molecular design as MCP tools — sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring components, and generated-molecule analysis. PREREQUISITE: build and start the GPU Docker container first (see README) — without it the tools load but every call fails.
0 23d ago A
tokens not measured
original Apache-2.0
reinvent4
03MCP server Claude CodeCodexCursor +2
MCP server "reinvent4", hosted remotely, as configured in pregHosh/Solitarius-mcp.
0 23d ago A
tokens not measured
original Apache-2.0
analyze
04Skill Claude CodeCodex
Evaluate and characterize a set of generated SMILES across multiple quality dimensions (physicochemical, druglikeness, scaffold diversity, structural alerts, similarity to reference). Use after sampling or RL to assess molecule quality.
0 23d ago A 45 tokens
original Apache-2.0
Skill Claude CodeCodex
Generate a custom scoring component plugin (comp.py) for REINVENT4 RL. Use when the user needs a scoring function not available as a built-in component.
0 23d ago A 38 tokens
original Apache-2.0
job-status
06Skill Claude CodeCodex
Check the status of a running or completed REINVENT4 job (TL or RL). Use when the user asks about job progress, status, or results.
0 23d ago A 35 tokens
original Apache-2.0
rl
07Skill Claude CodeCodex
Run reinforcement learning with REINVENT4 to optimize molecular properties via a scoring function. Use when the user wants to optimize, score, or run RL/staged learning for molecule design.
0 23d ago A 39 tokens
original Apache-2.0
sample
08Skill Claude CodeCodex
Generate molecules from a REINVENT4 prior model. Use when the user wants to sample, generate, or explore chemical space from a trained model.
0 23d ago A 32 tokens
original Apache-2.0
Skill Claude CodeCodex
Fine-tune a REINVENT4 prior model on a focused SMILES dataset (transfer learning). Use when the user wants to train, fine-tune, or adapt a model to a specific chemical series.
0 23d ago A 46 tokens
original Apache-2.0
validate
10Skill Claude CodeCodex
Validate REINVENT4 input SMILES files and TOML configs before launching jobs. Use when the user wants to check, validate, or verify their inputs.
0 23d ago A 34 tokens
original Apache-2.0