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Chemistry

Molecular modeling and reactions.

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computational-chemistry
371

drug-target-identification

Drug Target Identification Pipeline - Identify drug targets for a disease by querying OpenTargets for associated targets, then retrieve detailed target info from ChEMBL and protein data from UniProt. Use this skill for drug discovery tasks involving get associated targets by disease efoId get target by name get general info by protein or gene name. Combines 3 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

chemical-safety-assessment

Chemical Safety Assessment - Assess chemical safety: PubChem compound info, FDA drug data, ADMET prediction, and structural alerts from ChEMBL. Use this skill for chemical safety tasks involving get general info by compound name get warnings and cautions by drug name pred molecule admet get compound structural alert. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
366

ml-paper-writing

Write publication-ready ML/AI papers for NeurIPS, ICML, ICLR, ACL, AAAI, COLM.

LigphiDonk
LigphiDonk
research
open
computational-chemistry
332

nw-agent-testing

5-layer testing approach for agent validation including adversarial testing, security validation, and prompt injection resistance

nWave-ai
nWave-ai
research
open
computational-chemistry
332

nw-canary

Canary skill for auto-injection detection

nWave-ai
nWave-ai
research
open
computational-chemistry
328

lammps

Use when working on classical materials simulations with LAMMPS, especially interatomic-potential selection, shock or deformation setups, thermodynamic runs, and structure analysis for solids or nanomaterials.

ZimoLiao
ZimoLiao
research
open
computational-chemistry
328

quantum-espresso

Use when working on first-principles materials calculations with Quantum ESPRESSO, especially SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or charge-density analysis.

ZimoLiao
ZimoLiao
research
open
computational-chemistry
328

vcad-assembly

Build multi-part assemblies with joints and run physics simulations. Use when the user asks about robot arms, mechanisms, hinges, joints, physics simulation, reinforcement learning environments, or assembly of multiple parts.

ecto
ecto
research
open
computational-chemistry
322

qwen-image-2-pro

Generate images with Alibaba Qwen-Image-2.0-Pro via inference.sh CLI. Professional text rendering, fine-grained realism, enhanced semantic adherence. Ideal for posters, banners, and text-heavy designs. Triggers: qwen image pro, qwen-image-pro, qwen 2 pro, alibaba image pro, dashscope pro, professional text rendering

inference-sh
inference-sh
research
open
computational-chemistry
316

add-sugar

Add syntactic sugar features to Butane experimental spec versions

coreos
coreos
research
open
computational-chemistry
304

water-thermal-synthesis-of-carbon-dots-sop

A fully executable, safety-critical standard operating procedure for hydrothermal synthesis of carbon dots using citric acid–urea, strictly constrained to ≤180 °C reaction temperature and mandating 0.22 μm filtration as the final, non-omissible purification step.

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

hydrothermal-synthesis-carbon-dots-180c-dual-022um-filtration

A reusable, execution-grade protocol for hydrothermal synthesis of carbon dots (e.g., from citric acid and urea) that enforces a strict 180 °C reaction temperature to prevent PTFE liner deformation and mandates two non-optional 0.22 μm aqueous syringe filtrations — one post-reaction and one post-dialysis — as lab-mandated quality control steps.

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

emdr

针对已确认的单一恐惧靶点(如‘被队友责备’),使用标准眼动脱敏流程:想象靶情景→基线SUD评分→跟随眼动→再评SUD→循环至SUD≤5分,全程含知情同意与过程解释。

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

rpg-alchemy-ingredient-generator-and-analyzer

Generates RPG alchemy ingredients using a predefined list of effects and a specific naming format, or analyzes provided ingredient lists to determine the frequency of effects (most common and rarest).

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

qiskit

提供镜像量子电路基准测试的步骤说明,并使用Python和Qiskit库编写代码实现电路构建、模拟运行及结果评估。

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

suds

依据主观困扰程度(SUDs)将诱发线索系统排序为1–10级,确保暴露训练严格遵循由低到高梯度,避免跳跃或倒置;回避程度作为辅助校准指标。

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

ai-assisted-diagnosis

扮演人工智能辅助医生的角色,结合最新的AI工具(如医学成像、机器学习)和传统医疗方法(如体检、实验室测试)来分析病人资料,诊断症状原因。

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

map-chemistry-questions-to-ap-curriculum-standards

Identify the specific Enduring Understanding, Learning Objective, or Essential Knowledge from the provided AP Chemistry text that justifies the solution to a given chemistry problem.

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

chemical-compound-classification

Classify chemical compounds into specific categories: Acid, Base, Acidic Salt, Basic Salt, Neutral Salt, or None.

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

political-chameleon-character-simulator

Simulates a character's physical appearance and attributes based on the current control of the US Presidency, House of Representatives, and Senate, using specific mapping rules for hair color, hair length, and eye color.

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

symbolic-regression-for-constants-using-pysr

Generates Python code using PySR to find mathematical expressions approximating a target constant (like the Fine Structure Constant) using mathematical or dimensionless physical constants as input features.

ECNU-ICALK
ECNU-ICALK
research
open
computational-chemistry
304

java-falling-sand-simulation-logic

Implements 2D cellular automaton physics for a grid-based simulation, handling material behaviors like sand piling, liquid flowing, gas rising, and specific chemical interactions with strict bounds checking.

ECNU-ICALK
ECNU-ICALK
research
open
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