Sulstice / Cheminformatics-Teaching-Material
Resources, Code, and Other things I use to teach Cheminformatics.
☆133Updated last week
Related projects: ⓘ
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆95Updated last month
- Enable cheminformatics and quantum chemistry☆72Updated 8 months ago
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- ☆89Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆146Updated last month
- Some useful RDKit functions☆131Updated last month
- the simple alchemistry library☆191Updated this week
- Force fields produced by the Open Force Field Initiative☆129Updated last week
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- Scoring of shape and ESP similarity with RDKit☆205Updated last year
- A python package for chemical space visualization.☆109Updated 2 months ago
- Example scripts using the CSD Python API☆58Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆122Updated 2 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, com…☆166Updated this week
- A Python package for calculating molecular features☆161Updated 7 months ago
- binding free energy estimator 2☆101Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆144Updated last month
- Martini 3 small-molecule database☆54Updated 3 weeks ago
- Describe and apply transformation on molecular structures and topologies☆94Updated last week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆124Updated 6 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆51Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆40Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆73Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆102Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆173Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆112Updated this week
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆17Updated 6 months ago
- Python for chemoinformatics☆106Updated 3 years ago