Agent Skills: rdkit
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
ID: jackspace/ClaudeSkillz/rdkit
166
Install this agent skill to your local
Skill Files
The files that make up rdkit.
Loading file tree…
More agent skills
- feature-flagsUse when feature flag tests fail, flags need updating, understanding @gate pragmas, debugging channel-specific test failures, or adding new flags to React.
- calcom-apiInteract with the Cal.diy API v2 to manage scheduling, bookings, event types, availability, and calendars. Use this skill when building integrations that need to create or manage bookings, check availability, configure event types, or sync calendars with Cal.diy's scheduling infrastructure.
- unsafe-checkerCRITICAL: Use for unsafe Rust code review and FFI. Triggers on: unsafe, raw pointer, FFI, extern, transmute, *mut, *const, union, #[repr(C)], libc, std::ffi, MaybeUninit, NonNull, SAFETY comment, soundness, undefined behavior, UB, safe wrapper, memory layout, bindgen, cbindgen, CString, CStr, 安全抽象, 裸指针, 外部函数接口, 内存布局, 不安全代码, FFI 绑定, 未定义行为
- code-simplifierUse when asked to simplify recently changed code without changing behavior or explicitly asked to run the code-simplifier subagent.
- runtime-behavior-probePlan and, after explicit approval, execute runtime-behavior probes for local or live integrations. Use only when explicitly invoked to verify behavior that code review and normal tests cannot settle; define a controlled validation matrix, keep disposable JS probes outside tracked paths, and report observed evidence.
- analyzing-database-indexes'Process use when you need to work with database indexing.