ccdc-opensource / csd-python-api-scriptsLinks
Example scripts using the CSD Python API
☆83Updated 2 months ago
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
Sorting:
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆50Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Martini 3 small molecule database☆66Updated last month
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- rule-based virtual polymer library generator☆47Updated last month
- ☆43Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆75Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆44Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- Automatic MARTINI parametrization of small organic molecules☆70Updated 5 months ago
- ☆34Updated 3 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆83Updated last month
- MACE-OFF23 models☆53Updated 9 months ago
- ☆153Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- AI-enhanced computational chemistry☆114Updated last week
- ☆77Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- tmQM dataset files☆57Updated 7 months ago
- AIMNet-NSE model☆46Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆39Updated 4 years ago
- The official repository of Uni-pKa☆83Updated 7 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 5 months ago
- G-SchNet extension for SchNetPack☆62Updated this week
- A package for all physics based/related models☆53Updated last year
- ☆17Updated 4 years ago