ccdc-opensource / csd-python-api-scripts
Example scripts using the CSD Python API
☆71Updated this week
Alternatives and similar repositories for csd-python-api-scripts:
Users that are interested in csd-python-api-scripts are comparing it to the libraries listed below
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- ☆62Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆106Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆49Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- ☆73Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 8 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- Martini 3 small-molecule database☆57Updated 7 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- A python package for chemical space visualization.☆139Updated 3 months ago
- A Python package for calculating molecular features☆169Updated 2 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated last week
- The graph-convolutional neural network for pka prediction☆76Updated last year
- OpenMM plugin to interface with PLUMED☆66Updated 3 weeks ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 2 weeks ago
- ☆129Updated 6 months ago
- ☆46Updated 2 weeks ago
- ☆64Updated last year
- ☆39Updated 8 months ago
- Molecular Library Toolbox☆57Updated this week
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- binding free energy estimator 2☆112Updated 3 months ago
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year