Revvity / ChemDraw-AddIns
Public repository for ChemDraw Add-ins
☆21Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for ChemDraw-AddIns
- Simple RDKit molecule editor GUI using PySide☆134Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- GridMAT-MD membrane analysis program☆23Updated 6 years ago
- Workshop teaching QMMM using Amber☆55Updated 2 years ago
- Schema for the Open Reaction Database☆95Updated last month
- The core part of Atomic Charge Calculator II.☆25Updated last week
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- Force fields produced by the Open Force Field Initiative☆140Updated this week
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆62Updated 8 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆53Updated last year
- Martini 3 small-molecule database☆54Updated 2 months ago
- Describe and apply transformation on molecular structures and topologies☆97Updated last week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆69Updated 5 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆19Updated 3 weeks ago
- LiveCoMS GROMACS Tutorials Paper☆109Updated 5 years ago
- A python package for chemical space visualization.☆114Updated 3 months ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- ☆71Updated last year
- ☆89Updated 2 years ago
- A tool for setting up free energy simulations.☆34Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆45Updated 7 months ago
- RDKit related blog posts, notebooks, and data.☆120Updated last week
- Catalog of Open Source Molecular Modeling Projects☆94Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆77Updated 3 weeks ago
- molecular dynamics simulation and analysis. 分子动力学模拟和分析。☆34Updated 5 years ago