medchem SKILL.md skillA
medchem from jaechang-hits/sciagent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jaechang-hits/sciagent-skills/medchem@git:20260428.81ea2d2Pins git:20260428.81ea2d2 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jaechang-hits/sciagent-skills
- Path
skills/structural-biology-drug-discovery/medchem/SKILL.md- Versions recorded
- 3
- Latest version
- git:20260428.81ea2d2, committed Apr 28, 2026
- First version recorded
- Feb 18, 2026
- Size
- 17,851 bytes
- Repository stars
- 381
- License
- a license file GitHub does not identify
Medicinal chemistry filters for compound triage. Drug-likeness rules (Lipinski Ro5, Veber, Oprea, CNS, leadlike, REOS, Golden Triangle, Ro3), structural alerts (PAINS, NIBR, Lilly Demerits), chemical group detectors, complexity metrics, and filter composition query language. Built on RDKit/datamol. For hit-to-lead filtering, library design, ADMET pre-screening. For molecular I/O use rdkit-cheminformatics or datamol.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# Medchem ## Overview Medchem is a Python library for molecular filtering and prioritization in drug discovery. It provides hundreds of established medicinal chemistry rules, structural alerts, and chemical group detectors to triage compound libraries at scale. All filters support parallel execution and return structured results. ## When to Use - Applying drug-likeness rules (Lipinski, Veber, Oprea, CNS, REOS) to compound libraries - Filtering molecules by structural alerts (PAINS, NIBR, Lilly Demerits) - Detecting specific chemical groups (hinge binders, Michael acceptors, reactive groups) - Calculating molecular complexity metrics (Bertz, Whitlock, Barone) - Applying custom property constraints (MW, LogP, TPSA, rotatable bonds) - Composing complex multi-rule filter queries with Boolean logic - For SMILES/SDF parsing, descriptors, and fingerprints use **rdkit-cheminformatics** - For high-level molecular manipulation use **datamol-cheminformatics** ## Prerequisites ```bash pip install medchem datamol ``` Medchem depends on RDKit and datamol. All molecule inputs are RDKit `Chem.Mol` objects; use `datamol.to_mol()` to convert from SMILES. ## Quick Start ```python …
Read the whole file at its exact version.
How to install
mdr add jaechang-hits/sciagent-skills/medchem@sha256:259cac327763a3dfThe line at the top of this page pins the label git:20260428.81ea2d2, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_5xbmo5ytt62a422t)
1 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 3 versions of this file, between Feb 18, 2026 and Apr 28, 2026, about one every 34 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260428.81ea2d2 latest | 2026-04-28 | 81ea2d2 | 17,851 B | A | view · diff |
| git:20260409.a3b01d0 | 2026-04-09 | a3b01d0 | 18,024 B | A | view · diff |
| git:20260218.8df1694 | 2026-02-18 | 8df1694 | 18,102 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (17851 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jaechang-hits/sciagent-skills · 381 stars · license a license file GitHub does not identify · pushed 2026-10-16 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_5xbmo5ytt62a422t GET https://markdownregistry.com/api/v1/resolve?ref=jaechang-hits/sciagent-skills/medchem GET https://markdownregistry.com/api/v1/blob/259cac327763a3df48f6e14139abc8802465e494b3f2a471c2401ef0af13d20b
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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