ICM KNIME Nodes
- KNIME (Konstanz Information Miner) is a user-friendly and comprehensive open-source data integration, processing, analysis, and exploration
platform. Our ICM KNIME nodes are free to use for customers who have licenses for ICM-Pro, ICM-Chemist, and ICM-Chemist-Pro.
Free Online Tools and Software
Product Feature Comparison
We do our best to keep this list as accurate as possible but please contact us if you have any questions about any particular features and we will be happy to answer any questions you have. Please click here for a more detailed feature comparison.
Licensing
There are two types of licenses:
- Floating The license is placed on a server and any machine connected to that server can check out the license
- Node Locked The license is placed on a single machine and use is limit
ed to that machine.
NOTE: The price is the same for Floating or Node Locked licenses. Generally the
Floating license is more popular because it gives the user alot more flexibility
with the use of ICM. Floating cluster licenses protect against hardware failure
s and replacements.
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Cluster and Cloud Licenses
For high throughput structure- or ligand based- virtual screening and molecular modeling it usually efficient to run the screen on a server or cloud. Pricing depends on the number of CPUs (structure-based vls / modeling) or GPUs (ligand-based screening, RIDGE, GIGA Screen - see below) you wish to use for the modeling. Pricing for a cluster license can be obtained on request.
Unlock Enhanced Modeling Performance with GPU Licensing in ICM
At Molsoft, we understand the importance of optimizing your workflow by harnessing the power of GPUs for specific tools. Regular ICM licenses run on CPUs but our GPU licensing offers a range of specialized license keys tailored to your needs:
Molecular Dynamics: With your regular ICM-Pro license, you can effortlessly utilize Molecular Dynamics on any available GPU(s) within your computer, unlocking exceptional performance for your simulations. No specific GPU license is required for MD, making it even easier to dive into the world of GPU-accelerated simulations.
RIDE: While RIDE naturally runs on CPU, our exclusive RIDE-GPU license empowers you to accelerate ligand-based screening processes and fully exploit the potential of GPUs. Experience the speed and efficiency gains as you screen millions of chemicals/sec.
RIDGE: RIDGE is designed to fully harness the capabilities of GPUs for structure-based virtual screening. To access its cutting-edge features, acquire a separate RIDGE GPU license key and increase your screening capability more than 100 fold.
GINGER: GINGER (Graph Internal-coordinate Neural-network conformer Generator with Energy Refinement) is Molsoft's new cutting-edge software designed for lightning-fast high quality conformer library generation on GPUs.
Note: At present, GPU usage is available to users operating on the Windows or Linux platforms.
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License Period and Type
We offer the following:
- Free download perpetual license (ICM-Browser)
- Annual
- 3 or 5 Year Multiyear Licenses
- Perpetual Licenses (selected products)
- Site Licenses
- Teaching Licenses
Other products and information
- We offer cluster licenses which can enable you to paralelize your experiments on your local servers or on the Cloud (AWS, Google Cloud ...).
- We can offer specially tailored easy-to-use graphical user interface products for Chemists and Biologists.
Minimum Recommended Hardware Specifications
ICM runs on the Windows, Mac and Linux operating systems as well as high performance multi-processor clusters and Cloud (AWS, Azure and Google). Below are some of the minimum specifications needed - please
contact us if you have any questions.
Supported Platforms
Linux
Any modern Linux distribution will work. At MolSoft we use the following versions (or higher).
- CentOS release 8
- openSUSE 15
- Ubuntu 18
Windows
- All Windows versions are supported.
Mac
- All MacOS versions are supported.
CPU Hardware Specification
Minimum recommended hardware specification for Windows, Mac, and Linux:
200 Mb of disk space and 2Gb or more of RAM. 4Gb is a good default.
Hardware Requirements for GPU Modules
The following products are optimized to run on GPU using NVIDIA chips on Windows and Linux:
- GINGER - Fast neural network conformer generattion
- RIDGE - GPU enhanced structure-based ligand docking and screening.
- CombiRIDGE - CombiRIDGE rapidly screens combinatorial libraries by growing core fragments with diverse R-groups and ranking them using AI-based scoring.
- GigaScreen - deep learning virtual screening.
- Molecular Dynamics in ICM-Pro.
For all our GPU tools we recommend:
- RTX 3090 or higher (or workstation equivalent) 24Gb RAM or more
- CPU 8 cores or more (16 recommended)
- RAM 64G (128 recommended)
Disk space depends on what you are going to screen the .molt files take up approximately 1 GB per 1 billion chemicals e.g Enamine CombiRIDGE anchor library is 48B chemicals in size and takes 55Gb of disk space.
Architecture |
Gaming GPUs |
Workstation GPUs |
Data Center GPUs |
Ampere |
RTX 3090/24GB ~$1000 |
A6000/48GB ~$4000 |
A100/80GB ~$8000 |
Ada Hopper |
RTX 4090/24GB ~$1600 |
NVIDIA RTX 6000 Ada/80GB ~$8000 |
L40CNX/H100 >$30,000 |
Graphics Card
The Graphic card should have Hardware OpenGL acceleration and 512Mb or more memory. (1024Mb or more is recommended)
We recommend NVIDIA (http://www.nvidia.com) brand.
- GeForce models are good if you do not plan to use hardware stereo.
- Quadro models can be used with hardware stereo
Stereo Glasses and Monitors
We recommend the Zalman 3D monitor and Crystal Eye Glasses. Anaglyph stereo is supported in version 3.8 and above therefore only cheap red/cyan glasses are needed (see http://www.molsoft.com/news.html#anaglyph3D ).